5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine

C18H21N3 — CID 91078499

IUPAC5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine
SMILESNC1CCCC(c2nc3ccccc3[nH]2)C2=CC=CCC21
InChIInChI=1S/C18H21N3/c19-15-9-5-8-14(12-6-1-2-7-13(12)15)18-20-16-10-3-4-11-17(16)21-18/h1-4,6,10-11,13-15H,5,7-9,19H2,(H,20,21)
InChIKeyINUHAWMPKQKAKB-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.66
Rot. Bonds1

About 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine

5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine (PubChem CID 91078499) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine
PubChem CID91078499
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine
SMILESNC1CCCC(c2nc3ccccc3[nH]2)C2=CC=CCC21
InChIInChI=1S/C18H21N3/c19-15-9-5-8-14(12-6-1-2-7-13(12)15)18-20-16-10-3-4-11-17(16)21-18/h1-4,6,10-11,13-15H,5,7-9,19H2,(H,20,21)
InChIKeyINUHAWMPKQKAKB-UHFFFAOYSA-N
XLogP3.66
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine with MolForge

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Related Compounds

(1R)-2-(1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 175378525
2-(3H-imidazo[4,5-c]pyridin-2-yl)cyclopentan-1-amine
CID 64812457
2-(6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 64812865
2-cyclopenta-2,4-dien-1-yl-1H-benzimidazole
CID 15423365
3-(1H-benzimidazol-2-yl)cyclohexan-1-one
CID 142693354
2-[3-(1H-benzimidazol-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63640322
2-(4-chloro-1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 64812039
2-(5,6-difluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 64814538
2-(5,6-dimethyl-1H-benzimidazol-2-yl)cyclopentan-1-amine
CID 64814123
4-(1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 116985498
2-[(3S)-piperidin-3-yl]-1H-benzimidazole;dihydrochloride
CID 131870823
2-[(2S)-3,4-dihydro-2H-pyran-2-yl]-1H-benzimidazole
CID 97302638

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine (CID 91078499) is 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine is NC1CCCC(c2nc3ccccc3[nH]2)C2=CC=CCC21.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine?
The InChIKey is INUHAWMPKQKAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c19-15-9-5-8-14(12-6-1-2-7-13(12)15)18-20-16-10-3-4-11-17(16)21-18/h1-4,6,10-11,13-15H,5,7-9,19H2,(H,20,21).
What are the key properties of 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine?
5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine has a molecular weight of 279.39 g/mol, XLogP of 3.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-5,6,7,8,9,9a-hexahydro-1H-benzo[7]annulen-9-amine is sourced from PubChem (CID 91078499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).