1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine

C17H25N — CID 114190658

IUPAC1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine
SMILESCc1ccc(C)c(CC(N)CC#CC(C)(C)C)c1
InChIInChI=1S/C17H25N/c1-13-8-9-14(2)15(11-13)12-16(18)7-6-10-17(3,4)5/h8-9,11,16H,7,12,18H2,1-5H3
InChIKeyMBGNFCBAYKXKOT-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.61
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine

1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine (PubChem CID 114190658) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine
PubChem CID114190658
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine
SMILESCc1ccc(C)c(CC(N)CC#CC(C)(C)C)c1
InChIInChI=1S/C17H25N/c1-13-8-9-14(2)15(11-13)12-16(18)7-6-10-17(3,4)5/h8-9,11,16H,7,12,18H2,1-5H3
InChIKeyMBGNFCBAYKXKOT-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.61
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-chlorophenyl)-6,6-dimethylhept-4-yn-2-amine
CID 114190241
1-(2,5-dimethylphenyl)-4-methylpentan-2-amine
CID 61482046
1-(2,5-dimethylphenyl)hex-5-yn-2-amine
CID 115859627
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
1-(5-fluoro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
CID 114190249
1-(3,4-difluorophenyl)-3-(2,5-dimethylphenyl)propan-2-amine
CID 115802634
1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-amine
CID 115839839
1-(2,5-dimethylphenyl)-4-(furan-2-yl)butan-2-amine
CID 55087006
2-[1-(2,5-dimethylphenyl)propan-2-yl]propane-1,3-diamine
CID 83928106
4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile
CID 82075422
[2-(4,4-dimethylpent-2-ynoxy)-5-methylphenyl]methanamine
CID 114189772
1-(4-chloro-2-methylphenyl)-5,5-dimethylhex-3-yn-1-amine
CID 114190565

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine?
The IUPAC name of 1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine (CID 114190658) is 1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine is Cc1ccc(C)c(CC(N)CC#CC(C)(C)C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine?
The InChIKey is MBGNFCBAYKXKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-13-8-9-14(2)15(11-13)12-16(18)7-6-10-17(3,4)5/h8-9,11,16H,7,12,18H2,1-5H3.
What are the key properties of 1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine?
1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine has a molecular weight of 243.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-6,6-dimethylhept-4-yn-2-amine is sourced from PubChem (CID 114190658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).