2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine

C16H24N4 — CID 65283216

IUPAC2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine
SMILESCC1(C)CCCN(Cc2nc3ccc(N)cc3[nH]2)CC1
InChIInChI=1S/C16H24N4/c1-16(2)6-3-8-20(9-7-16)11-15-18-13-5-4-12(17)10-14(13)19-15/h4-5,10H,3,6-9,11,17H2,1-2H3,(H,18,19)
InChIKeyLOVOYSUVEFGLRI-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.16
Rot. Bonds2

About 2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine

2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine (PubChem CID 65283216) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine
PubChem CID65283216
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine
SMILESCC1(C)CCCN(Cc2nc3ccc(N)cc3[nH]2)CC1
InChIInChI=1S/C16H24N4/c1-16(2)6-3-8-20(9-7-16)11-15-18-13-5-4-12(17)10-14(13)19-15/h4-5,10H,3,6-9,11,17H2,1-2H3,(H,18,19)
InChIKeyLOVOYSUVEFGLRI-UHFFFAOYSA-N
XLogP3.16
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-thiazepan-4-ylmethyl)-3H-benzimidazol-5-amine
CID 61418378
2-[(3-methoxypiperidin-1-yl)methyl]-3H-benzimidazol-5-amine
CID 102956438
2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-3H-benzimidazol-5-amine
CID 102742944
2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-amine;hydrochloride
CID 11948880
2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-amine
CID 93391422
2-[(3,5-dimethylpiperidin-1-yl)methyl]-3H-benzimidazol-5-amine
CID 43375659
2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine
CID 79165590
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-3H-benzimidazol-5-amine
CID 66393782
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3H-benzimidazol-5-amine
CID 114461907
2-[(4,4-dimethylazepan-1-yl)methyl]pyridin-4-amine
CID 79251366
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
2-(piperidin-1-ylmethyl)-6-pyrrolidin-1-yl-1H-benzimidazole
CID 168514262

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine (CID 65283216) is 2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine is CC1(C)CCCN(Cc2nc3ccc(N)cc3[nH]2)CC1.
What is the InChIKey of 2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine?
The InChIKey is LOVOYSUVEFGLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-16(2)6-3-8-20(9-7-16)11-15-18-13-5-4-12(17)10-14(13)19-15/h4-5,10H,3,6-9,11,17H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine?
2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine has a molecular weight of 272.40 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylazepan-1-yl)methyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 65283216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).