2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine

C16H17N3O — CID 82067042

IUPAC2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine
SMILESCCOc1ccc(Cc2nc3c(N)cccc3[nH]2)cc1
InChIInChI=1S/C16H17N3O/c1-2-20-12-8-6-11(7-9-12)10-15-18-14-5-3-4-13(17)16(14)19-15/h3-9H,2,10,17H2,1H3,(H,18,19)
InChIKeyCQTOTWDYTCKZIM-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.13
Rot. Bonds4

About 2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine

2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine (PubChem CID 82067042) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine
PubChem CID82067042
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine
SMILESCCOc1ccc(Cc2nc3c(N)cccc3[nH]2)cc1
InChIInChI=1S/C16H17N3O/c1-2-20-12-8-6-11(7-9-12)10-15-18-14-5-3-4-13(17)16(14)19-15/h3-9H,2,10,17H2,1H3,(H,18,19)
InChIKeyCQTOTWDYTCKZIM-UHFFFAOYSA-N
XLogP3.13
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine (CID 82067042) is 2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine is CCOc1ccc(Cc2nc3c(N)cccc3[nH]2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine?
The InChIKey is CQTOTWDYTCKZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-2-20-12-8-6-11(7-9-12)10-15-18-14-5-3-4-13(17)16(14)19-15/h3-9H,2,10,17H2,1H3,(H,18,19).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine?
2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine has a molecular weight of 267.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-1H-benzimidazol-4-amine is sourced from PubChem (CID 82067042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).