N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine

C16H15N3 — CID 86579992

IUPACN-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine
SMILESC(=C/c1ccccc1)\CNc1ccc2nc[nH]c2c1
InChIInChI=1S/C16H15N3/c1-2-5-13(6-3-1)7-4-10-17-14-8-9-15-16(11-14)19-12-18-15/h1-9,11-12,17H,10H2,(H,18,19)/b7-4+
InChIKeyNGWKKZMTSTWWMH-QPJJXVBHSA-N
MW249.32 g/mol
LogP3.69
Rot. Bonds4

About N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine

N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine (PubChem CID 86579992) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound NameN-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine
PubChem CID86579992
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC NameN-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine
SMILESC(=C/c1ccccc1)\CNc1ccc2nc[nH]c2c1
InChIInChI=1S/C16H15N3/c1-2-5-13(6-3-1)7-4-10-17-14-8-9-15-16(11-14)19-12-18-15/h1-9,11-12,17H,10H2,(H,18,19)/b7-4+
InChIKeyNGWKKZMTSTWWMH-QPJJXVBHSA-N
XLogP3.69
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine?
The IUPAC name of N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine (CID 86579992) is N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine?
The canonical SMILES for N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine is C(=C/c1ccccc1)\CNc1ccc2nc[nH]c2c1.
What is the InChIKey of N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine?
The InChIKey is NGWKKZMTSTWWMH-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H15N3/c1-2-5-13(6-3-1)7-4-10-17-14-8-9-15-16(11-14)19-12-18-15/h1-9,11-12,17H,10H2,(H,18,19)/b7-4+.
What are the key properties of N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine?
N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine has a molecular weight of 249.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-phenylprop-2-enyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 86579992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).