N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine

C16H23N — CID 105112477

IUPACN-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine
SMILESCC#CCC(CCc1ccc(C)cc1)NCC
InChIInChI=1S/C16H23N/c1-4-6-7-16(17-5-2)13-12-15-10-8-14(3)9-11-15/h8-11,16-17H,5,7,12-13H2,1-3H3
InChIKeyWVYBRWOQEYAMBI-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.32
Rot. Bonds6

About N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine

N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine (PubChem CID 105112477) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine
PubChem CID105112477
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC NameN-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine
SMILESCC#CCC(CCc1ccc(C)cc1)NCC
InChIInChI=1S/C16H23N/c1-4-6-7-16(17-5-2)13-12-15-10-8-14(3)9-11-15/h8-11,16-17H,5,7,12-13H2,1-3H3
InChIKeyWVYBRWOQEYAMBI-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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

N-methyl-1-(4-methylphenyl)hept-5-yn-3-amine
CID 105111911
N-ethyl-1-pyridin-4-yloct-6-yn-3-amine
CID 105181542
1-(3,5-dimethylphenyl)-N-ethyl-3-(4-methylphenyl)propan-1-amine
CID 105097119
N-ethyl-2-methyl-5-(4-methylphenyl)pent-1-en-3-amine
CID 105163729
1-(4-methylphenyl)-N-propylpentan-3-amine
CID 60994999
N-ethyl-1-pyridin-4-ylhex-5-yn-3-amine
CID 105077588
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-1-ol
CID 105084361
N-ethyl-1-(2-fluorophenyl)hex-4-yn-2-amine
CID 62310597
1-(4-methylphenyl)-N-propylhept-5-yn-2-amine
CID 104805231
6-methyl-1-(4-methylphenyl)-N-propylheptan-3-amine
CID 105127031
ethane;2-methylpropane;1-methyl-4-propylbenzene
CID 142174844
1-(3,3-difluoropropyl)-4-methylbenzene
CID 142361339

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine?
The IUPAC name of N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine (CID 105112477) is N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine.
What is the SMILES notation for N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine?
The canonical SMILES for N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine is CC#CCC(CCc1ccc(C)cc1)NCC.
What is the InChIKey of N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine?
The InChIKey is WVYBRWOQEYAMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-4-6-7-16(17-5-2)13-12-15-10-8-14(3)9-11-15/h8-11,16-17H,5,7,12-13H2,1-3H3.
What are the key properties of N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine?
N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine has a molecular weight of 229.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methylphenyl)hept-5-yn-3-amine is sourced from PubChem (CID 105112477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).