1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine

C15H20N4 — CID 170945622

IUPAC1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine
SMILESC#Cc1cccc2nc(N)n(C(C)CCCCN)c12
InChIInChI=1S/C15H20N4/c1-3-12-8-6-9-13-14(12)19(15(17)18-13)11(2)7-4-5-10-16/h1,6,8-9,11H,4-5,7,10,16H2,2H3,(H2,17,18)
InChIKeyPFQWLIPJXVCNRP-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.29
Rot. Bonds5

About 1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine

1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine (PubChem CID 170945622) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine
PubChem CID170945622
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine
SMILESC#Cc1cccc2nc(N)n(C(C)CCCCN)c12
InChIInChI=1S/C15H20N4/c1-3-12-8-6-9-13-14(12)19(15(17)18-13)11(2)7-4-5-10-16/h1,6,8-9,11H,4-5,7,10,16H2,2H3,(H2,17,18)
InChIKeyPFQWLIPJXVCNRP-UHFFFAOYSA-N
XLogP2.29
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-difluoro-1-(6-methylheptan-2-yl)benzimidazol-2-amine
CID 62532732
7-methyl-1-(4-phenylbutan-2-yl)benzimidazol-2-amine
CID 115552403
7-chloro-1-(4,4,4-trifluorobutan-2-yl)benzimidazol-2-amine
CID 114129976
7-methyl-1-(4,4,4-trifluorobutan-2-yl)benzimidazol-2-amine
CID 114129973
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate
CID 166454492
2-ethyl-7-ethynyl-1-phenylbenzimidazole
CID 130236073
4-chloro-1-octan-2-ylbenzimidazol-2-amine
CID 104836976
4-fluoro-1-octan-2-ylbenzimidazol-2-amine
CID 61480445
1-[1-(2-chlorophenyl)ethyl]-7-methylbenzimidazol-2-amine
CID 115552367
7-chloro-1-hexan-3-ylbenzimidazol-2-amine
CID 62117285
[6-(2-amino-4-chloroimidazo[4,5-c]pyridin-3-yl)-1-phenylheptyl] carbamate
CID 175521030
1-(4-methoxybutan-2-yl)imidazo[4,5-c]quinolin-2-amine
CID 103964526

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine?
The IUPAC name of 1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine (CID 170945622) is 1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine.
What is the SMILES notation for 1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine?
The canonical SMILES for 1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine is C#Cc1cccc2nc(N)n(C(C)CCCCN)c12.
What is the InChIKey of 1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine?
The InChIKey is PFQWLIPJXVCNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-3-12-8-6-9-13-14(12)19(15(17)18-13)11(2)7-4-5-10-16/h1,6,8-9,11H,4-5,7,10,16H2,2H3,(H2,17,18).
What are the key properties of 1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine?
1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine has a molecular weight of 256.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine is sourced from PubChem (CID 170945622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).