2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine

C14H14ClN3 — CID 142272978

IUPAC2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine
SMILESCC1(Cl)C=CC(N)=C(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C14H14ClN3/c1-14(15)7-6-10(16)9(8-14)13-17-11-4-2-3-5-12(11)18-13/h2-7H,8,16H2,1H3,(H,17,18)
InChIKeyHCQBSAFYYUHNOU-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.19
Rot. Bonds1

About 2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine

2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine (PubChem CID 142272978) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine
PubChem CID142272978
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine
SMILESCC1(Cl)C=CC(N)=C(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C14H14ClN3/c1-14(15)7-6-10(16)9(8-14)13-17-11-4-2-3-5-12(11)18-13/h2-7H,8,16H2,1H3,(H,17,18)
InChIKeyHCQBSAFYYUHNOU-UHFFFAOYSA-N
XLogP3.19
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine (CID 142272978) is 2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine is CC1(Cl)C=CC(N)=C(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is HCQBSAFYYUHNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c1-14(15)7-6-10(16)9(8-14)13-17-11-4-2-3-5-12(11)18-13/h2-7H,8,16H2,1H3,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine?
2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 259.74 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-chloro-4-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 142272978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).