N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine

C21H20N4O — CID 139827139

IUPACN-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine
SMILESCOc1ccc(-c2nc3ccc(NCc4ccc(N)cc4)cc3[nH]2)cc1
InChIInChI=1S/C21H20N4O/c1-26-18-9-4-15(5-10-18)21-24-19-11-8-17(12-20(19)25-21)23-13-14-2-6-16(22)7-3-14/h2-12,23H,13,22H2,1H3,(H,24,25)
InChIKeyWHIWNDFVPCNNIE-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.43
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine

N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine (PubChem CID 139827139) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine
PubChem CID139827139
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC NameN-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine
SMILESCOc1ccc(-c2nc3ccc(NCc4ccc(N)cc4)cc3[nH]2)cc1
InChIInChI=1S/C21H20N4O/c1-26-18-9-4-15(5-10-18)21-24-19-11-8-17(12-20(19)25-21)23-13-14-2-6-16(22)7-3-14/h2-12,23H,13,22H2,1H3,(H,24,25)
InChIKeyWHIWNDFVPCNNIE-UHFFFAOYSA-N
XLogP4.43
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(6-propoxy-1H-benzimidazol-2-yl)aniline
CID 82331892
1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea
CID 2488329
N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
CID 44524536
3-(6-methoxy-1H-benzimidazol-2-yl)aniline
CID 754001
2-[2-[4-(6-methoxy-1H-benzimidazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 118717501
N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-yl-3H-benzimidazol-5-amine
CID 591998
N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine
CID 70006976
N-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3H-benzimidazol-1-ium-5-amine
CID 51373666
N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride
CID 70006975
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
6-N-[(4-methoxyphenyl)methyl]quinazoline-2,4,6-triamine
CID 44533101
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine (CID 139827139) is N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine is COc1ccc(-c2nc3ccc(NCc4ccc(N)cc4)cc3[nH]2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine?
The InChIKey is WHIWNDFVPCNNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-26-18-9-4-15(5-10-18)21-24-19-11-8-17(12-20(19)25-21)23-13-14-2-6-16(22)7-3-14/h2-12,23H,13,22H2,1H3,(H,24,25).
What are the key properties of N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine?
N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine has a molecular weight of 344.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-2-(4-methoxyphenyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 139827139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).