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

C15H20ClNO — CID 114190590

IUPAC1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine
SMILESCC(C)(C)C#CCC(N)COc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO/c1-15(2,3)10-4-5-13(17)11-18-14-8-6-12(16)7-9-14/h6-9,13H,5,11,17H2,1-3H3
InChIKeyVHCZEPQIPRHMSK-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.49
Rot. Bonds4

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

1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine (PubChem CID 114190590) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine
PubChem CID114190590
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine
SMILESCC(C)(C)C#CCC(N)COc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO/c1-15(2,3)10-4-5-13(17)11-18-14-8-6-12(16)7-9-14/h6-9,13H,5,11,17H2,1-3H3
InChIKeyVHCZEPQIPRHMSK-UHFFFAOYSA-N
XLogP3.49
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine
CID 114190215
3-amino-4-(4-chlorophenoxy)butanenitrile
CID 82126783
3-(4-chlorophenoxy)-1-N,1-N-dimethylpropane-1,2-diamine
CID 116820989
1-(4-chlorophenoxy)-3-propoxypropan-2-amine
CID 105165280
1-(4-chlorophenoxy)-3-(4-ethylphenyl)propan-2-amine
CID 105101373
2-amino-3-(4-chlorophenoxy)propanenitrile
CID 55270020
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
CID 105169535
1-(4-chlorophenoxy)-3-(2-chlorophenyl)propan-2-amine
CID 105096248
1-chloro-4-(2,2-dichloroethoxy)benzene
CID 143327001
1-(2-chloro-4-methylphenyl)-3-(4-chlorophenoxy)propan-2-amine
CID 106867316
(2R)-1-(4-tert-butylphenoxy)butan-2-amine
CID 94338350
1-(4-chlorophenoxy)-3-(2-fluorophenyl)propan-2-amine
CID 105090089

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine?
The IUPAC name of 1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine (CID 114190590) is 1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine.
What is the SMILES notation for 1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine?
The canonical SMILES for 1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine is CC(C)(C)C#CCC(N)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine?
The InChIKey is VHCZEPQIPRHMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-15(2,3)10-4-5-13(17)11-18-14-8-6-12(16)7-9-14/h6-9,13H,5,11,17H2,1-3H3.
What are the key properties of 1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine?
1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine has a molecular weight of 265.78 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-6,6-dimethylhept-4-yn-2-amine is sourced from PubChem (CID 114190590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).