4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine

C15H21N3O — CID 61069437

IUPAC4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
SMILESCOc1ccc(CNCCCCn2ccnc2)cc1
InChIInChI=1S/C15H21N3O/c1-19-15-6-4-14(5-7-15)12-16-8-2-3-10-18-11-9-17-13-18/h4-7,9,11,13,16H,2-3,8,10,12H2,1H3
InChIKeyMJSIJCZZJHUVSL-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.46
Rot. Bonds8

About 4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine

4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine (PubChem CID 61069437) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
PubChem CID61069437
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
SMILESCOc1ccc(CNCCCCn2ccnc2)cc1
InChIInChI=1S/C15H21N3O/c1-19-15-6-4-14(5-7-15)12-16-8-2-3-10-18-11-9-17-13-18/h4-7,9,11,13,16H,2-3,8,10,12H2,1H3
InChIKeyMJSIJCZZJHUVSL-UHFFFAOYSA-N
XLogP2.46
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 28832043
4-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 61069052
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
3-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17155515
N-[(4-cyclopropylphenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 79979594
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
3-imidazol-1-yl-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
CID 142817924
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155316
2-imidazol-1-yl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60657937

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine (CID 61069437) is 4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine is COc1ccc(CNCCCCn2ccnc2)cc1.
What is the InChIKey of 4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine?
The InChIKey is MJSIJCZZJHUVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-19-15-6-4-14(5-7-15)12-16-8-2-3-10-18-11-9-17-13-18/h4-7,9,11,13,16H,2-3,8,10,12H2,1H3.
What are the key properties of 4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine?
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 61069437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).