1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine

C15H20ClN — CID 114190565

IUPAC1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
SMILESCc1cc(Cl)ccc1C(N)CC#CC(C)(C)C
InChIInChI=1S/C15H20ClN/c1-11-10-12(16)7-8-13(11)14(17)6-5-9-15(2,3)4/h7-8,10,14H,6,17H2,1-4H3
InChIKeyMWWOCEXKBXDCOA-UHFFFAOYSA-N
MW249.78 g/mol
LogP4.09
Rot. Bonds2

About 1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine

1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine (PubChem CID 114190565) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
PubChem CID114190565
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
SMILESCc1cc(Cl)ccc1C(N)CC#CC(C)(C)C
InChIInChI=1S/C15H20ClN/c1-11-10-12(16)7-8-13(11)14(17)6-5-9-15(2,3)4/h7-8,10,14H,6,17H2,1-4H3
InChIKeyMWWOCEXKBXDCOA-UHFFFAOYSA-N
XLogP4.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 54.09
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

(1S)-1-(4-chloro-2-methylphenyl)-2-fluoroethanamine
CID 124706908
1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
CID 114190249
(1R)-1-(4-chloro-2-methylphenyl)propan-1-amine;hydrochloride
CID 171211834
1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190163
(3S)-3-amino-3-(4-chloro-2-methylphenyl)propan-1-ol
CID 131144923
1-(2-bromo-4-chlorophenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190717
(1R)-1-(4-chloro-2-methylphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313878
(1S)-1-(4-chloro-2-methylphenyl)-2-cyclopropylethanamine
CID 131029260
1-(4-chloro-2-methylphenyl)ethanamine;ethane
CID 143031606
(1R)-1-(4-chloro-2-methylphenyl)-2-methylbutan-1-amine
CID 130804178
1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine
CID 116937590
(1R,2R)-1-amino-1-(4-chloro-2-methylphenyl)propan-2-ol
CID 130610740

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine (CID 114190565) is 1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine is Cc1cc(Cl)ccc1C(N)CC#CC(C)(C)C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine?
The InChIKey is MWWOCEXKBXDCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c1-11-10-12(16)7-8-13(11)14(17)6-5-9-15(2,3)4/h7-8,10,14H,6,17H2,1-4H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine?
1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine has a molecular weight of 249.78 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine is sourced from PubChem (CID 114190565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).