1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine

C15H20ClN — CID 114190215

IUPAC1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine
SMILESCC(C)(C)C#CCC(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN/c1-15(2,3)10-4-5-14(17)11-12-6-8-13(16)9-7-12/h6-9,14H,5,11,17H2,1-3H3
InChIKeyHDAPSFGBNJUYQM-UHFFFAOYSA-N
MW249.78 g/mol
LogP3.65
Rot. Bonds3

About 1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine

1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine (PubChem CID 114190215) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine
PubChem CID114190215
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine
SMILESCC(C)(C)C#CCC(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN/c1-15(2,3)10-4-5-14(17)11-12-6-8-13(16)9-7-12/h6-9,14H,5,11,17H2,1-3H3
InChIKeyHDAPSFGBNJUYQM-UHFFFAOYSA-N
XLogP3.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 53.65
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-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine
CID 114190590
1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine
CID 114190241
1-(4-chlorophenyl)pentan-2-amine
CID 60820343
1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine
CID 114190658
1-(4-chlorophenyl)propan-2-amine
CID 3127
(2S)-3-(4-chlorophenyl)-1-N,1-N-dimethylpropane-1,2-diamine;hydrochloride
CID 67153399
1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-2-ol
CID 114190155
2-(4-chlorophenyl)-6,6-dimethylhept-4-ynoic acid
CID 114190066
3-(4-chlorophenyl)-1,1-difluoropropan-2-amine
CID 84673763
1-(4-chlorophenyl)-3-methylbutan-2-amine
CID 50986534
1-(4-chlorophenyl)-4-ethoxybutan-2-amine
CID 61077786
1-(4-chlorophenyl)-3-ethoxy-3-methylbutan-2-amine
CID 116726294

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine?
The IUPAC name of 1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine (CID 114190215) is 1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine is CC(C)(C)C#CCC(N)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine?
The InChIKey is HDAPSFGBNJUYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c1-15(2,3)10-4-5-14(17)11-12-6-8-13(16)9-7-12/h6-9,14H,5,11,17H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine?
1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine has a molecular weight of 249.78 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine is sourced from PubChem (CID 114190215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).