N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine

C21H25N3 — CID 119142083

IUPACN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCc1ccc(Cn2ccnc2)cc1)c1ccccc1
InChIInChI=1S/C21H25N3/c1-18(21-5-3-2-4-6-21)11-12-22-15-19-7-9-20(10-8-19)16-24-14-13-23-17-24/h2-10,13-14,17-18,22H,11-12,15-16H2,1H3
InChIKeyMJQXBHABYZNSKA-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.21
Rot. Bonds8

About N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine (PubChem CID 119142083) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine
PubChem CID119142083
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC NameN-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCc1ccc(Cn2ccnc2)cc1)c1ccccc1
InChIInChI=1S/C21H25N3/c1-18(21-5-3-2-4-6-21)11-12-22-15-19-7-9-20(10-8-19)16-24-14-13-23-17-24/h2-10,13-14,17-18,22H,11-12,15-16H2,1H3
InChIKeyMJQXBHABYZNSKA-UHFFFAOYSA-N
XLogP4.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.21
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

N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,2-diphenylacetamide
CID 37426840
4-(imidazol-1-ylmethyl)-N-(1-phenylethyl)benzamide
CID 42959098
4-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 61069052
1-benzylimidazole;chloro hypochlorite;selane
CID 175250503
N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine
CID 43220439
3-phenyl-N-(pyrimidin-4-ylmethyl)butan-1-amine
CID 55152743
1-[4-(imidazol-1-ylmethyl)phenyl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 51114927
benzaldehyde;1-benzylimidazole
CID 23446402
1-imidazol-1-yl-N-(1-phenylethyl)propan-2-amine
CID 43749763
N-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]propan-1-amine
CID 105348525
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373438

Frequently Asked Questions

What is the IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine (CID 119142083) is N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine is CC(CCNCc1ccc(Cn2ccnc2)cc1)c1ccccc1.
What is the InChIKey of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine?
The InChIKey is MJQXBHABYZNSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-18(21-5-3-2-4-6-21)11-12-22-15-19-7-9-20(10-8-19)16-24-14-13-23-17-24/h2-10,13-14,17-18,22H,11-12,15-16H2,1H3.
What are the key properties of N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine?
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine has a molecular weight of 319.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-phenylbutan-1-amine is sourced from PubChem (CID 119142083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).