N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine

C16H23N — CID 114202091

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine
SMILESC#CC(NC(C)c1ccc(C)c(C)c1)C(C)C
InChIInChI=1S/C16H23N/c1-7-16(11(2)3)17-14(6)15-9-8-12(4)13(5)10-15/h1,8-11,14,16-17H,2-6H3
InChIKeyRVHAIIXBBPVBJW-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.61
Rot. Bonds4

About N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine

N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine (PubChem CID 114202091) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine
PubChem CID114202091
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine
SMILESC#CC(NC(C)c1ccc(C)c(C)c1)C(C)C
InChIInChI=1S/C16H23N/c1-7-16(11(2)3)17-14(6)15-9-8-12(4)13(5)10-15/h1,8-11,14,16-17H,2-6H3
InChIKeyRVHAIIXBBPVBJW-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.61
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

(2R)-2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]propan-1-ol
CID 93082546
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-1-phenylpropan-1-amine
CID 43685384
(2R)-2-[1-(3,4-dimethylphenyl)ethylamino]butan-1-ol
CID 103922500
2-[1-(3,4-dimethylphenyl)ethyl]-1,1-dimethylhydrazine
CID 83004020
(1R)-1-(3,4-dimethylphenyl)ethanamine
CID 7022091
1-cyclopropyl-N-[1-(3,4-dimethylphenyl)ethyl]propan-2-amine
CID 63989908
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 40635729
4-(1-bromo-2-methylpropyl)-1,2-dimethylbenzene
CID 63436116
1-[1-(3,4-dimethylphenyl)ethyl]-3-(2-methylpropyl)thiourea
CID 19675009
N-[1-(3,4-dimethylphenyl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83143106
N-[1-(3,4-dimethylphenyl)ethyl]-4-methylaniline
CID 43094074
1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675014

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine (CID 114202091) is N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine is C#CC(NC(C)c1ccc(C)c(C)c1)C(C)C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine?
The InChIKey is RVHAIIXBBPVBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-7-16(11(2)3)17-14(6)15-9-8-12(4)13(5)10-15/h1,8-11,14,16-17H,2-6H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine?
N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine has a molecular weight of 229.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-4-methylpent-1-yn-3-amine is sourced from PubChem (CID 114202091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).