2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine

C13H16BrN3 — CID 115065670

IUPAC2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
SMILESNC1CCC2N=C(c3cccc(Br)c3)NC2C1
InChIInChI=1S/C13H16BrN3/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-3,6,10-12H,4-5,7,15H2,(H,16,17)
InChIKeyULGOAAZARDETRR-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.05
Rot. Bonds1

About 2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine

2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine (PubChem CID 115065670) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
PubChem CID115065670
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
SMILESNC1CCC2N=C(c3cccc(Br)c3)NC2C1
InChIInChI=1S/C13H16BrN3/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-3,6,10-12H,4-5,7,15H2,(H,16,17)
InChIKeyULGOAAZARDETRR-UHFFFAOYSA-N
XLogP2.05
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aR)-2-[3-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]phenyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 134836167
3-(3-bromophenyl)cyclopentan-1-amine
CID 82129934
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine;hydrochloride
CID 119947825
3-[5-(3-bromophenyl)-1H-imidazol-2-yl]cyclohexan-1-amine
CID 63046992
2-[(3-bromophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-amine
CID 115065887
2-(3-bromophenyl)-4-propan-2-yl-1,4-dihydroimidazol-5-one
CID 106953186
2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065734
2-(3-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
CID 115066690
2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
CID 115066689
2-(4-bromophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
CID 115066741
4-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-amine
CID 43560980
2-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-amine
CID 115066299

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
The IUPAC name of 2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine (CID 115065670) is 2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine is NC1CCC2N=C(c3cccc(Br)c3)NC2C1.
What is the InChIKey of 2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
The InChIKey is ULGOAAZARDETRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-3,6,10-12H,4-5,7,15H2,(H,16,17).
What are the key properties of 2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine has a molecular weight of 294.20 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine is sourced from PubChem (CID 115065670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).