N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine

C15H21N3 — CID 62999017

IUPACN-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine
SMILESCCCC(NCc1cncn1C)c1ccccc1
InChIInChI=1S/C15H21N3/c1-3-7-15(13-8-5-4-6-9-13)17-11-14-10-16-12-18(14)2/h4-6,8-10,12,15,17H,3,7,11H2,1-2H3
InChIKeyDCHPYYBCIOTDJK-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.05
Rot. Bonds6

About N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine

N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine (PubChem CID 62999017) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine
PubChem CID62999017
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine
SMILESCCCC(NCc1cncn1C)c1ccccc1
InChIInChI=1S/C15H21N3/c1-3-7-15(13-8-5-4-6-9-13)17-11-14-10-16-12-18(14)2/h4-6,8-10,12,15,17H,3,7,11H2,1-2H3
InChIKeyDCHPYYBCIOTDJK-UHFFFAOYSA-N
XLogP3.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethylimidazol-4-yl)methyl]-1-phenylbutan-1-amine
CID 66132973
N-[(3-methylimidazol-4-yl)methyl]-1-(4-methylphenyl)propan-1-amine
CID 62998625
1-(4-chlorophenyl)-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 63000910
2-phenyl-2-[(3-propylimidazol-4-yl)methylamino]ethanol
CID 66130986
1-(4-methoxyphenyl)-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 62997731
1-phenyl-N-(pyridin-4-ylmethyl)butan-1-amine;hydrochloride
CID 17155648
N-(3,3-diphenylpropyl)-1-phenylbutan-1-amine
CID 20642754
2-phenyl-2-[(3-propan-2-ylimidazol-4-yl)methylamino]ethanol
CID 66162781
(2R)-2-[(3-methylimidazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 104922833
(1R)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405813
(1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 78921600
(1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 81364798

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine (CID 62999017) is N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine is CCCC(NCc1cncn1C)c1ccccc1.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine?
The InChIKey is DCHPYYBCIOTDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-7-15(13-8-5-4-6-9-13)17-11-14-10-16-12-18(14)2/h4-6,8-10,12,15,17H,3,7,11H2,1-2H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine?
N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine has a molecular weight of 243.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 62999017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).