N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine

C15H21N3 — CID 43220439

IUPACN-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C15H21N3/c1-13(2)7-8-16-11-14-3-5-15(6-4-14)18-10-9-17-12-18/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3
InChIKeyFXBZWTHDISGRLP-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.01
Rot. Bonds6

About N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine

N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 43220439) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine
PubChem CID43220439
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC NameN-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C15H21N3/c1-13(2)7-8-16-11-14-3-5-15(6-4-14)18-10-9-17-12-18/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3
InChIKeyFXBZWTHDISGRLP-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-imidazol-1-ylphenyl)methylamino]-4-methylpentan-3-ol
CID 111468204
5-[(4-imidazol-1-ylphenyl)methylamino]pentan-2-ol
CID 107267783
N-[(4-imidazol-1-ylphenyl)methyl]propan-1-amine
CID 43213832
N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride
CID 47008281
N-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 43220295
N-[(4-imidazol-1-ylphenyl)methyl]octan-1-amine
CID 78911236
1-N-[(4-imidazol-1-ylphenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913038
N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632439
N-[(4-imidazol-1-ylphenyl)methyl]-4-methylpentan-2-amine
CID 43775713
3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid
CID 43466403
N-[(4-bromophenyl)methyl]-1-(4-imidazol-1-ylphenyl)methanamine
CID 60781344
N'-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-N'-propylethane-1,2-diamine
CID 103720781

Frequently Asked Questions

What is the IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine (CID 43220439) is N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine is CC(C)CCNCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is FXBZWTHDISGRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-13(2)7-8-16-11-14-3-5-15(6-4-14)18-10-9-17-12-18/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3.
What are the key properties of N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine?
N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 243.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 43220439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).