1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine

C16H24N2 — CID 106228296

IUPAC1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cc(C)cc(C)c1
InChIInChI=1S/C16H24N2/c1-5-7-15(6-2)18-16(11-17)14-9-12(3)8-13(4)10-14/h2,8-10,15-16,18H,5,7,11,17H2,1,3-4H3
InChIKeySRMHFRRRTRZRFV-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.69
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine

1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine (PubChem CID 106228296) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
PubChem CID106228296
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cc(C)cc(C)c1
InChIInChI=1S/C16H24N2/c1-5-7-15(6-2)18-16(11-17)14-9-12(3)8-13(4)10-14/h2,8-10,15-16,18H,5,7,11,17H2,1,3-4H3
InChIKeySRMHFRRRTRZRFV-UHFFFAOYSA-N
XLogP2.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine
CID 114415987
1-(7-chloro-1,3-benzodioxol-5-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228052
1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228115
N-hex-1-yn-3-yl-1-(4-methyl-3-pyridinyl)ethane-1,2-diamine
CID 114161073
1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228337
1-(5-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228356
1-(2-bromo-5-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 114161092
1-(4-bromo-2-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228390
1-(4-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228095
2-N-hex-1-yn-3-ylbutane-1,2-diamine
CID 106228269
1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106227949
1-(3-ethyl-1-methylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 114161042

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine (CID 106228296) is 1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine is C#CC(CCC)NC(CN)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The InChIKey is SRMHFRRRTRZRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-5-7-15(6-2)18-16(11-17)14-9-12(3)8-13(4)10-14/h2,8-10,15-16,18H,5,7,11,17H2,1,3-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine?
1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine has a molecular weight of 244.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine is sourced from PubChem (CID 106228296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).