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

C15H20ClN — CID 114190241

IUPAC1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine
SMILESCC(C)(C)C#CCC(N)Cc1ccccc1Cl
InChIInChI=1S/C15H20ClN/c1-15(2,3)10-6-8-13(17)11-12-7-4-5-9-14(12)16/h4-5,7,9,13H,8,11,17H2,1-3H3
InChIKeyYMVFSOVHUFTRKL-UHFFFAOYSA-N
MW249.78 g/mol
LogP3.65
Rot. Bonds3

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

1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine (PubChem CID 114190241) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine
PubChem CID114190241
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine
SMILESCC(C)(C)C#CCC(N)Cc1ccccc1Cl
InChIInChI=1S/C15H20ClN/c1-15(2,3)10-6-8-13(17)11-12-7-4-5-9-14(12)16/h4-5,7,9,13H,8,11,17H2,1-3H3
InChIKeyYMVFSOVHUFTRKL-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

(2S)-1-(2-chlorophenyl)pentan-2-amine
CID 104932386
6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine
CID 114190278
[1-(2,6-dichlorophenyl)-6,6-dimethylhept-4-yn-2-yl]hydrazine
CID 114190753
1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine
CID 114190590
1-(2-chlorophenyl)-4-(2-methylphenyl)butan-2-amine
CID 62367436
1-(2-chlorophenyl)-4-ethylsulfonylbutan-2-amine
CID 65017932
5-(2-chlorophenyl)-4-methylpentan-2-amine
CID 64719849
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
1-(2-chlorophenyl)-3-N,3-N-diethyl-3-methylpentane-2,3-diamine
CID 79068977
methyl 3-amino-4-(2-chlorophenyl)butanoate
CID 168922747
(2R)-2-amino-3-(2-chlorophenyl)propane-1-sulfonic acid
CID 58661581
1-(4-bromophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 60818442

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine?
The IUPAC name of 1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine (CID 114190241) is 1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine.
What is the SMILES notation for 1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine?
The canonical SMILES for 1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine is CC(C)(C)C#CCC(N)Cc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine?
The InChIKey is YMVFSOVHUFTRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c1-15(2,3)10-6-8-13(17)11-12-7-4-5-9-14(12)16/h4-5,7,9,13H,8,11,17H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine?
1-(2-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-(2-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine is sourced from PubChem (CID 114190241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).