1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol

C15H23N3O2 — CID 167751823

IUPAC1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol
SMILESCC(C)(O)CC(O)CNCCn1cnc2ccccc21
InChIInChI=1S/C15H23N3O2/c1-15(2,20)9-12(19)10-16-7-8-18-11-17-13-5-3-4-6-14(13)18/h3-6,11-12,16,19-20H,7-10H2,1-2H3
InChIKeyFFSMVUSSRNXROL-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.15
Rot. Bonds7

About 1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol

1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol (PubChem CID 167751823) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol.

Molecular Properties

Compound Name1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol
PubChem CID167751823
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol
SMILESCC(C)(O)CC(O)CNCCn1cnc2ccccc21
InChIInChI=1S/C15H23N3O2/c1-15(2,20)9-12(19)10-16-7-8-18-11-17-13-5-3-4-6-14(13)18/h3-6,11-12,16,19-20H,7-10H2,1-2H3
InChIKeyFFSMVUSSRNXROL-UHFFFAOYSA-N
XLogP1.15
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzimidazol-1-yl)ethyl]hexan-1-amine
CID 62563672
4-(benzimidazol-1-yl)-2,2-dimethylbutan-1-amine
CID 65246957
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
1-(benzimidazol-1-yl)butan-2-ol
CID 53276318
4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 110176675
3-(benzimidazol-1-yl)-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111520132
1-(benzimidazol-1-yl)propan-2-ol
CID 22504258
2-(benzimidazol-1-yl)-N-(furan-2-ylmethyl)ethanamine
CID 55023371
N-[2-(benzimidazol-1-yl)ethyl]butanamide
CID 47404733
N-[2-(benzimidazol-1-yl)ethyl]-1-(4-bromophenyl)ethanamine
CID 71876443
2-(benzimidazol-1-yl)ethyl-hydroxy-dimethylazanium
CID 123566013
2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid
CID 79789545

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol?
The IUPAC name of 1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol (CID 167751823) is 1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol.
What is the SMILES notation for 1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol?
The canonical SMILES for 1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol is CC(C)(O)CC(O)CNCCn1cnc2ccccc21.
What is the InChIKey of 1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol?
The InChIKey is FFSMVUSSRNXROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(2,20)9-12(19)10-16-7-8-18-11-17-13-5-3-4-6-14(13)18/h3-6,11-12,16,19-20H,7-10H2,1-2H3.
What are the key properties of 1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol?
1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol has a molecular weight of 277.37 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol is sourced from PubChem (CID 167751823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).