1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol

C18H20ClN3O — CID 168637879

IUPAC1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol
SMILESCc1nc2cc(NCC(O)CCl)ccc2n1Cc1ccccc1
InChIInChI=1S/C18H20ClN3O/c1-13-21-17-9-15(20-11-16(23)10-19)7-8-18(17)22(13)12-14-5-3-2-4-6-14/h2-9,16,20,23H,10-12H2,1H3
InChIKeyIWFPPTYYPFVGKC-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.40
Rot. Bonds6

About 1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol

1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol (PubChem CID 168637879) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol
PubChem CID168637879
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol
SMILESCc1nc2cc(NCC(O)CCl)ccc2n1Cc1ccccc1
InChIInChI=1S/C18H20ClN3O/c1-13-21-17-9-15(20-11-16(23)10-19)7-8-18(17)22(13)12-14-5-3-2-4-6-14/h2-9,16,20,23H,10-12H2,1H3
InChIKeyIWFPPTYYPFVGKC-UHFFFAOYSA-N
XLogP3.40
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(2-methoxyphenyl)methyl]-2-methylbenzimidazol-5-amine
CID 1111671
N-(1-benzyl-2-methylbenzimidazol-5-yl)-2-cyanoacetamide
CID 168521415
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
1-chloro-3-[(1-methylbenzotriazol-5-yl)amino]propan-2-ol
CID 168637550
1-benzyl-2-methyl-5-(trifluoromethyl)benzimidazole
CID 757530
N-(1-benzyl-2-methylbenzimidazol-5-yl)-3,4,5-trimethoxybenzamide
CID 1077765
2-N-(1-benzyl-2-methylbenzimidazol-5-yl)-6-(4-chlorophenyl)-4-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 127041910
1-[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]-3-phenylthiourea
CID 5470588
1-anilino-3-chloropropan-2-ol
CID 3640254
1-benzyl-5-(furan-2-yl)-2-methylbenzimidazole
CID 168525844
N-(chloromethyl)-1,2-dimethylbenzimidazol-5-amine
CID 115262747
1-[(3-chlorophenyl)methyl]-2-methylbenzimidazol-5-amine
CID 62533806

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol?
The IUPAC name of 1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol (CID 168637879) is 1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol is Cc1nc2cc(NCC(O)CCl)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol?
The InChIKey is IWFPPTYYPFVGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-13-21-17-9-15(20-11-16(23)10-19)7-8-18(17)22(13)12-14-5-3-2-4-6-14/h2-9,16,20,23H,10-12H2,1H3.
What are the key properties of 1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol?
1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol has a molecular weight of 329.83 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-2-methylbenzimidazol-5-yl)amino]-3-chloropropan-2-ol is sourced from PubChem (CID 168637879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).