1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one

C16H17N3O — CID 82514426

IUPAC1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(-c2ccc(CCN)cc2)c2ccccc21
InChIInChI=1S/C16H17N3O/c1-18-14-4-2-3-5-15(14)19(16(18)20)13-8-6-12(7-9-13)10-11-17/h2-9H,10-11,17H2,1H3
InChIKeyCZRHPEAANIAPDO-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.83
Rot. Bonds3

About 1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one

1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one (PubChem CID 82514426) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one
PubChem CID82514426
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(-c2ccc(CCN)cc2)c2ccccc21
InChIInChI=1S/C16H17N3O/c1-18-14-4-2-3-5-15(14)19(16(18)20)13-8-6-12(7-9-13)10-11-17/h2-9H,10-11,17H2,1H3
InChIKeyCZRHPEAANIAPDO-UHFFFAOYSA-N
XLogP1.83
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one (CID 82514426) is 1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(-c2ccc(CCN)cc2)c2ccccc21.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one?
The InChIKey is CZRHPEAANIAPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-18-14-4-2-3-5-15(14)19(16(18)20)13-8-6-12(7-9-13)10-11-17/h2-9H,10-11,17H2,1H3.
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one?
1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one has a molecular weight of 267.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 82514426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).