tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane

C114H170BrCl2N21O24 — CID 158690795

About tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane

tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane (PubChem CID 158690795) has the molecular formula C114H170BrCl2N21O24 and a molecular weight of 2369.55 g/mol. Its IUPAC name is tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane.

Molecular Properties

• Compound Name: tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane
• PubChem CID: 158690795
• Molecular Formula: C114H170BrCl2N21O24
• Molecular Weight: 2369.55 g/mol
• Exact Mass: 2366.13
• IUPAC Name: tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane
• SMILES: C.CC(C)(C)OC(=O)NCCCBr.CCOC(=O)CC1CN(CCCN)CCO1.CCOC(=O)CC1CN(CCCNc2nc3cc(CO)ccc3n2Cc2nc(C)ccc2O)CCO1.CCOC(=O)CC1CN(CCCNc2nc3ccc(CO)cc3[nH]2)CCO1.CCOC(=O)CC1CN(CCCNc2nc3ccc(CO)cc3n2Cc2nc(C)ccc2O)CCO1.CCOC(=O)CC1CNCCO1.Cc1ccc(O)c(CCl)n1.OCc1ccc2nc(Cl)[nH]c2c1
• InChI: InChI=1S/2C26H35N5O5.C19H28N4O4.C11H22N2O3.C8H16BrNO2.C8H7ClN2O.C8H15NO3.C7H8ClNO.CH4/c1-3-35-25(34)14-20-15-30(11-12-36-20)10-4-9-27-26-29-21-13-19(17-32)6-7-23(21)31(26)16-22-24(33)8-5-18(2)28-22;1-3-35-25(34)14-20-15-30(11-12-36-20)10-4-9-27-26-29-21-7-6-19(17-32)13-23(21)31(26)16-22-24(33)8-5-18(2)28-22;1-2-26-18(25)11-15-12-23(8-9-27-15)7-3-6-20-19-21-16-5-4-14(13-24)10-17(16)22-19;1-2-15-11(14)8-10-9-13(5-3-4-12)6-7-16-10;1-8(2,3)12-7(11)10-6-4-5-9;9-8-10-6-2-1-5(4-12)3-7(6)11-8;1-2-11-8(10)5-7-6-9-3-4-12-7;1-5-2-3-7(10)6(4-8)9-5;/h2*5-8,13,20,32-33H,3-4,9-12,14-17H2,1-2H3,(H,27,29);4-5,10,15,24H,2-3,6-9,11-13H2,1H3,(H2,20,21,22);10H,2-9,12H2,1H3;4-6H2,1-3H3,(H,10,11);1-3,12H,4H2,(H,10,11);7,9H,2-6H2,1H3;2-3,10H,4H2,1H3;1H4
• InChIKey: IGIBAUWWWTZFSN-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 576.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 42
• Rotatable Bonds: 45
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2369.55
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane?

The IUPAC name of tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane (CID 158690795) is tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane.

What is the SMILES notation for tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane?

The canonical SMILES for tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane is C.CC(C)(C)OC(=O)NCCCBr.CCOC(=O)CC1CN(CCCN)CCO1.CCOC(=O)CC1CN(CCCNc2nc3cc(CO)ccc3n2Cc2nc(C)ccc2O)CCO1.CCOC(=O)CC1CN(CCCNc2nc3ccc(CO)cc3[nH]2)CCO1.CCOC(=O)CC1CN(CCCNc2nc3ccc(CO)cc3n2Cc2nc(C)ccc2O)CCO1.CCOC(=O)CC1CNCCO1.Cc1ccc(O)c(CCl)n1.OCc1ccc2nc(Cl)[nH]c2c1.

What is the InChIKey of tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane?

The InChIKey is IGIBAUWWWTZFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H35N5O5.C19H28N4O4.C11H22N2O3.C8H16BrNO2.C8H7ClN2O.C8H15NO3.C7H8ClNO.CH4/c1-3-35-25(34)14-20-15-30(11-12-36-20)10-4-9-27-26-29-21-13-19(17-32)6-7-23(21)31(26)16-22-24(33)8-5-18(2)28-22;1-3-35-25(34)14-20-15-30(11-12-36-20)10-4-9-27-26-29-21-7-6-19(17-32)13-23(21)31(26)16-22-24(33)8-5-18(2)28-22;1-2-26-18(25)11-15-12-23(8-9-27-15)7-3-6-20-19-21-16-5-4-14(13-24)10-17(16)22-19;1-2-15-11(14)8-10-9-13(5-3-4-12)6-7-16-10;1-8(2,3)12-7(11)10-6-4-5-9;9-8-10-6-2-1-5(4-12)3-7(6)11-8;1-2-11-8(10)5-7-6-9-3-4-12-7;1-5-2-3-7(10)6(4-8)9-5;/h2*5-8,13,20,32-33H,3-4,9-12,14-17H2,1-2H3,(H,27,29);4-5,10,15,24H,2-3,6-9,11-13H2,1H3,(H2,20,21,22);10H,2-9,12H2,1H3;4-6H2,1-3H3,(H,10,11);1-3,12H,4H2,(H,10,11);7,9H,2-6H2,1H3;2-3,10H,4H2,1H3;1H4.

What are the key properties of tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane?

tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane has a molecular weight of 2369.55 g/mol, XLogP of 12.79, 45 rotatable bonds, 15 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-bromopropyl)carbamate;(2-chloro-3H-benzimidazol-5-yl)methanol;2-(chloromethyl)-6-methylpyridin-3-ol;ethyl 2-[4-(3-aminopropyl)morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[5-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-[4-[3-[[6-(hydroxymethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate;ethyl 2-morpholin-2-ylacetate;methane is sourced from PubChem (CID 158690795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).