4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine

C18H27N3 — CID 114531502

IUPAC4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine
SMILESCCCNCC(CCc1nccn1C)c1ccccc1C
InChIInChI=1S/C18H27N3/c1-4-11-19-14-16(17-8-6-5-7-15(17)2)9-10-18-20-12-13-21(18)3/h5-8,12-13,16,19H,4,9-11,14H2,1-3H3
InChIKeyWOGCJGGGNVRFRD-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.44
Rot. Bonds8

About 4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine

4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine (PubChem CID 114531502) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine
PubChem CID114531502
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine
SMILESCCCNCC(CCc1nccn1C)c1ccccc1C
InChIInChI=1S/C18H27N3/c1-4-11-19-14-16(17-8-6-5-7-15(17)2)9-10-18-20-12-13-21(18)3/h5-8,12-13,16,19H,4,9-11,14H2,1-3H3
InChIKeyWOGCJGGGNVRFRD-UHFFFAOYSA-N
XLogP3.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.44
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-(2-methoxyethyl)-4-(1-methylimidazol-2-yl)-2-phenylbutan-1-amine
CID 114531489
N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 61214414
4-ethoxy-2-(2-methylphenyl)-N-propylbutan-1-amine
CID 79421267
4-methyl-2-(2-methylphenyl)-N-propylpentan-1-amine
CID 79421664
3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
CID 64503736
[1-(2-fluoro-3-methylphenyl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105340417
2,6-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527594
1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine
CID 107985466
2-(2-fluorophenyl)-4-(2-methylpyrazol-3-yl)-N-propylbutan-1-amine
CID 103014722
2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine
CID 106730104
4-(2-methoxyethoxy)-2-(2-methylphenyl)-N-propylbutan-1-amine
CID 79421909
1-(2-fluoro-3-methylphenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 105049790

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine?
The IUPAC name of 4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine (CID 114531502) is 4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine?
The canonical SMILES for 4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine is CCCNCC(CCc1nccn1C)c1ccccc1C.
What is the InChIKey of 4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine?
The InChIKey is WOGCJGGGNVRFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-4-11-19-14-16(17-8-6-5-7-15(17)2)9-10-18-20-12-13-21(18)3/h5-8,12-13,16,19H,4,9-11,14H2,1-3H3.
What are the key properties of 4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine?
4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine has a molecular weight of 285.44 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)-2-(2-methylphenyl)-N-propylbutan-1-amine is sourced from PubChem (CID 114531502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).