1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine

C14H19N3 — CID 63817809

IUPAC1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(-n2ccnc2)c(C)c1
InChIInChI=1S/C14H19N3/c1-3-13(15)9-12-4-5-14(11(2)8-12)17-7-6-16-10-17/h4-8,10,13H,3,9,15H2,1-2H3
InChIKeyTXYNERQNGOCNFK-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.46
Rot. Bonds4

About 1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine

1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine (PubChem CID 63817809) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine
PubChem CID63817809
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine
SMILESCCC(N)Cc1ccc(-n2ccnc2)c(C)c1
InChIInChI=1S/C14H19N3/c1-3-13(15)9-12-4-5-14(11(2)8-12)17-7-6-16-10-17/h4-8,10,13H,3,9,15H2,1-2H3
InChIKeyTXYNERQNGOCNFK-UHFFFAOYSA-N
XLogP2.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine?
The IUPAC name of 1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine (CID 63817809) is 1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine is CCC(N)Cc1ccc(-n2ccnc2)c(C)c1.
What is the InChIKey of 1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine?
The InChIKey is TXYNERQNGOCNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-3-13(15)9-12-4-5-14(11(2)8-12)17-7-6-16-10-17/h4-8,10,13H,3,9,15H2,1-2H3.
What are the key properties of 1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine?
1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine has a molecular weight of 229.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-yl-3-methylphenyl)butan-2-amine is sourced from PubChem (CID 63817809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).