tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate

C13H24N4O2 — CID 107241182

IUPACtert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate
SMILESCc1[nH]cnc1CNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N4O2/c1-10-11(17-9-16-10)8-14-6-5-7-15-12(18)19-13(2,3)4/h9,14H,5-8H2,1-4H3,(H,15,18)(H,16,17)
InChIKeySVSQQBPLYGGHBA-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.72
Rot. Bonds6

About tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate

tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate (PubChem CID 107241182) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate
PubChem CID107241182
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Nametert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate
SMILESCc1[nH]cnc1CNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N4O2/c1-10-11(17-9-16-10)8-14-6-5-7-15-12(18)19-13(2,3)4/h9,14H,5-8H2,1-4H3,(H,15,18)(H,16,17)
InChIKeySVSQQBPLYGGHBA-UHFFFAOYSA-N
XLogP1.72
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-cyclopropyl-2-[(5-methyl-1H-imidazol-4-yl)methylamino]ethyl]carbamate
CID 107251827
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
CID 78943314
tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
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tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)propyl]carbamate
CID 107241138
tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
CID 115732318
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
CID 58849446
CID 58849446
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate (CID 107241182) is tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate is Cc1[nH]cnc1CNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate?
The InChIKey is SVSQQBPLYGGHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-10-11(17-9-16-10)8-14-6-5-7-15-12(18)19-13(2,3)4/h9,14H,5-8H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate?
tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate has a molecular weight of 268.36 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 107241182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).