N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine

C16H23N — CID 113262096

IUPACN-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1ccc(C)cc1C
InChIInChI=1S/C16H23N/c1-6-8-15(7-2)17-14(5)16-10-9-12(3)11-13(16)4/h1,9-11,14-15,17H,7-8H2,2-5H3
InChIKeyKDVATZLFTMPVBN-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.76
Rot. Bonds5

About N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine

N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine (PubChem CID 113262096) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine
PubChem CID113262096
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1ccc(C)cc1C
InChIInChI=1S/C16H23N/c1-6-8-15(7-2)17-14(5)16-10-9-12(3)11-13(16)4/h1,9-11,14-15,17H,7-8H2,2-5H3
InChIKeyKDVATZLFTMPVBN-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.76
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

N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 115723530
N-[1-(2,4-dimethylphenyl)ethyl]-2-methylpentan-3-amine
CID 63449366
N-[1-(2,4-dimethylphenyl)ethyl]-3-methylpentan-2-amine
CID 63448845
3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol
CID 107715435
N-[1-(2,4-dimethylphenyl)ethyl]octan-4-amine
CID 106023750
3-[1-(2,4-dimethylphenyl)ethylamino]butan-1-ol
CID 81339355
1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
CID 114977787
2-[1-(2,4-dimethylphenyl)ethylamino]butanoic acid
CID 115353088
N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine
CID 113262094
4-[1-[1-(2,4-dimethylphenyl)ethylamino]propyl]phenol
CID 60944426
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
CID 104980904
N-[1-(2,5-dimethylphenyl)ethyl]-1-methylsulfanylbutan-2-amine
CID 113350300

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine (CID 113262096) is N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine is C#CCC(CC)NC(C)c1ccc(C)cc1C.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine?
The InChIKey is KDVATZLFTMPVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-6-8-15(7-2)17-14(5)16-10-9-12(3)11-13(16)4/h1,9-11,14-15,17H,7-8H2,2-5H3.
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine?
N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine has a molecular weight of 229.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine is sourced from PubChem (CID 113262096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).