3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine

C16H23N — CID 113250291

IUPAC3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine
SMILESC#CCC(C)NC(CC(C)C)c1ccccc1
InChIInChI=1S/C16H23N/c1-5-9-14(4)17-16(12-13(2)3)15-10-7-6-8-11-15/h1,6-8,10-11,13-14,16-17H,9,12H2,2-4H3
InChIKeyOZQFARWCASMEGB-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.78
Rot. Bonds6

About 3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine

3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine (PubChem CID 113250291) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine
PubChem CID113250291
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine
SMILESC#CCC(C)NC(CC(C)C)c1ccccc1
InChIInChI=1S/C16H23N/c1-5-9-14(4)17-16(12-13(2)3)15-10-7-6-8-11-15/h1,6-8,10-11,13-14,16-17H,9,12H2,2-4H3
InChIKeyOZQFARWCASMEGB-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.78
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

3-methyl-1-phenyl-N-(1-phenylethyl)butan-1-amine
CID 43081295
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351399
2,6-dimethyl-N-(3-methyl-1-phenylbutyl)heptan-4-amine
CID 63438592
4-methoxy-4-methyl-N-(3-methyl-1-phenylbutyl)pentan-2-amine
CID 43711889
N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine
CID 59481141
3-(1-phenylpropylamino)butanenitrile
CID 62306250
N-(1,3-diphenylpropan-2-yl)pent-4-yn-2-amine
CID 104716082
N-(4-phenylbutan-2-yl)pent-4-yn-2-amine
CID 115664215
N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine
CID 115725334
3-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-1-phenylbutan-1-amine
CID 81348350
3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine
CID 106426463
3-methyl-N-(3-methyl-1-phenylbutyl)-2-propan-2-ylbutan-1-amine
CID 102904029

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine?
The IUPAC name of 3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine (CID 113250291) is 3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine.
What is the SMILES notation for 3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine?
The canonical SMILES for 3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine is C#CCC(C)NC(CC(C)C)c1ccccc1.
What is the InChIKey of 3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine?
The InChIKey is OZQFARWCASMEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-5-9-14(4)17-16(12-13(2)3)15-10-7-6-8-11-15/h1,6-8,10-11,13-14,16-17H,9,12H2,2-4H3.
What are the key properties of 3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine?
3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine has a molecular weight of 229.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine is sourced from PubChem (CID 113250291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).