4-(4-butan-2-ylphenyl)but-3-yn-1-amine

C14H19N — CID 116641477

IUPAC4-(4-butan-2-ylphenyl)but-3-yn-1-amine
SMILESCCC(C)c1ccc(C#CCCN)cc1
InChIInChI=1S/C14H19N/c1-3-12(2)14-9-7-13(8-10-14)6-4-5-11-15/h7-10,12H,3,5,11,15H2,1-2H3
InChIKeyLISXTLKHGBUJNI-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.90
Rot. Bonds3

About 4-(4-butan-2-ylphenyl)but-3-yn-1-amine

4-(4-butan-2-ylphenyl)but-3-yn-1-amine (PubChem CID 116641477) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 4-(4-butan-2-ylphenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name4-(4-butan-2-ylphenyl)but-3-yn-1-amine
PubChem CID116641477
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name4-(4-butan-2-ylphenyl)but-3-yn-1-amine
SMILESCCC(C)c1ccc(C#CCCN)cc1
InChIInChI=1S/C14H19N/c1-3-12(2)14-9-7-13(8-10-14)6-4-5-11-15/h7-10,12H,3,5,11,15H2,1-2H3
InChIKeyLISXTLKHGBUJNI-UHFFFAOYSA-N
XLogP2.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylpropylamine
CID 11398
p-Methylphenethylamine
CID 76751
3,3-Diphenylpropylamine
CID 79698
(R)-(+)-beta-Methylphenethylamine
CID 1547949
(2S)-2-Phenylpropan-1-amine
CID 1547950
1-(4-Methylphenyl)propane-2-amine
CID 199116
3-Phenylprop-2-yn-1-amine hydrochloride
CID 11957674
4-Ethylphenethylamine
CID 144047
Benzenepentanamine
CID 140275
Benzeneethanamine, 4-(1-methylethyl)-, hydrochloride
CID 3045699
2-Phenylpropylamine hydrochloride
CID 89332
3-Phenylpropargylamine
CID 1681

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylphenyl)but-3-yn-1-amine?
The IUPAC name of 4-(4-butan-2-ylphenyl)but-3-yn-1-amine (CID 116641477) is 4-(4-butan-2-ylphenyl)but-3-yn-1-amine.
What is the SMILES notation for 4-(4-butan-2-ylphenyl)but-3-yn-1-amine?
The canonical SMILES for 4-(4-butan-2-ylphenyl)but-3-yn-1-amine is CCC(C)c1ccc(C#CCCN)cc1.
What is the InChIKey of 4-(4-butan-2-ylphenyl)but-3-yn-1-amine?
The InChIKey is LISXTLKHGBUJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-3-12(2)14-9-7-13(8-10-14)6-4-5-11-15/h7-10,12H,3,5,11,15H2,1-2H3.
What are the key properties of 4-(4-butan-2-ylphenyl)but-3-yn-1-amine?
4-(4-butan-2-ylphenyl)but-3-yn-1-amine has a molecular weight of 201.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylphenyl)but-3-yn-1-amine is sourced from PubChem (CID 116641477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).