1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine

C27H31N3 — CID 66794060

IUPAC1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
SMILESCC(C)c1ccc(CNc2ccc3c(c2)ncn3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31N3/c1-19(2)21-8-6-20(7-9-21)17-28-23-12-15-26-25(16-23)29-18-30(26)24-13-10-22(11-14-24)27(3,4)5/h6-16,18-19,28H,17H2,1-5H3
InChIKeyLAMFXYORUSJJHT-UHFFFAOYSA-N
MW397.57 g/mol
LogP7.06
Rot. Bonds5

About 1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine

1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine (PubChem CID 66794060) has the molecular formula C27H31N3 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
PubChem CID66794060
Molecular FormulaC27H31N3
Molecular Weight397.57 g/mol
Exact Mass397.25
IUPAC Name1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
SMILESCC(C)c1ccc(CNc2ccc3c(c2)ncn3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31N3/c1-19(2)21-8-6-20(7-9-21)17-28-23-12-15-26-25(16-23)29-18-30(26)24-13-10-22(11-14-24)27(3,4)5/h6-16,18-19,28H,17H2,1-5H3
InChIKeyLAMFXYORUSJJHT-UHFFFAOYSA-N
XLogP7.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_bim(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine?
The IUPAC name of 1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine (CID 66794060) is 1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine is CC(C)c1ccc(CNc2ccc3c(c2)ncn3-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine?
The InChIKey is LAMFXYORUSJJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3/c1-19(2)21-8-6-20(7-9-21)17-28-23-12-15-26-25(16-23)29-18-30(26)24-13-10-22(11-14-24)27(3,4)5/h6-16,18-19,28H,17H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine?
1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine has a molecular weight of 397.57 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine is sourced from PubChem (CID 66794060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).