1-(2-methylphenyl)-N-propylhex-4-yn-2-amine

C16H23N — CID 62311593

IUPAC1-(2-methylphenyl)-N-propylhex-4-yn-2-amine
SMILESCC#CCC(Cc1ccccc1C)NCCC
InChIInChI=1S/C16H23N/c1-4-6-11-16(17-12-5-2)13-15-10-8-7-9-14(15)3/h7-10,16-17H,5,11-13H2,1-3H3
InChIKeyDPUJNTDGAMLJRE-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.32
Rot. Bonds6

About 1-(2-methylphenyl)-N-propylhex-4-yn-2-amine

1-(2-methylphenyl)-N-propylhex-4-yn-2-amine (PubChem CID 62311593) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-propylhex-4-yn-2-amine.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-propylhex-4-yn-2-amine
PubChem CID62311593
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name1-(2-methylphenyl)-N-propylhex-4-yn-2-amine
SMILESCC#CCC(Cc1ccccc1C)NCCC
InChIInChI=1S/C16H23N/c1-4-6-11-16(17-12-5-2)13-15-10-8-7-9-14(15)3/h7-10,16-17H,5,11-13H2,1-3H3
InChIKeyDPUJNTDGAMLJRE-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

1-(2-methylphenyl)-3-methylsulfonyl-N-propylpropan-2-amine
CID 62473098
1-(2-chloro-4-fluorophenyl)-N-propylhex-4-yn-2-amine
CID 63033879
1-(2,4-dichlorophenyl)-N-propylhex-4-yn-2-amine
CID 62309590
N-ethyl-1-(2-fluorophenyl)hex-4-yn-2-amine
CID 62310597
1-(2-methylphenyl)-N-propyl-3-pyridin-2-ylpropan-2-amine
CID 60818337
1-(3-chlorophenyl)-3-(2-methylphenyl)-N-propylpropan-2-amine
CID 60817944
1-(3-bromothiophen-2-yl)-3-(2-methylphenyl)-N-propylpropan-2-amine
CID 63417463
3-ethyl-1-(2-methylphenyl)-N-propylpentan-2-amine
CID 63528106
1-(2-chloro-6-fluorophenyl)-N-propylhex-4-yn-2-amine
CID 63022141
1-phenyl-N-propylhept-5-yn-2-amine
CID 104804600
4,4-dimethyl-5-(2-methylphenyl)-N-propylpentan-2-amine
CID 64715133
N-methyl-1-(2-methylphenyl)butan-2-amine
CID 60820425

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-propylhex-4-yn-2-amine?
The IUPAC name of 1-(2-methylphenyl)-N-propylhex-4-yn-2-amine (CID 62311593) is 1-(2-methylphenyl)-N-propylhex-4-yn-2-amine.
What is the SMILES notation for 1-(2-methylphenyl)-N-propylhex-4-yn-2-amine?
The canonical SMILES for 1-(2-methylphenyl)-N-propylhex-4-yn-2-amine is CC#CCC(Cc1ccccc1C)NCCC.
What is the InChIKey of 1-(2-methylphenyl)-N-propylhex-4-yn-2-amine?
The InChIKey is DPUJNTDGAMLJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-4-6-11-16(17-12-5-2)13-15-10-8-7-9-14(15)3/h7-10,16-17H,5,11-13H2,1-3H3.
What are the key properties of 1-(2-methylphenyl)-N-propylhex-4-yn-2-amine?
1-(2-methylphenyl)-N-propylhex-4-yn-2-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 1-(2-methylphenyl)-N-propylhex-4-yn-2-amine is sourced from PubChem (CID 62311593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).