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

C16H23N — CID 115723530

IUPACN-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C16H23N/c1-6-8-16(7-2)17-14(5)15-10-12(3)9-13(4)11-15/h1,9-11,14,16-17H,7-8H2,2-5H3
InChIKeySRJAOUFJCSHWIT-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.76
Rot. Bonds5

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

N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine (PubChem CID 115723530) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
PubChem CID115723530
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC NameN-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C16H23N/c1-6-8-16(7-2)17-14(5)15-10-12(3)9-13(4)11-15/h1,9-11,14,16-17H,7-8H2,2-5H3
InChIKeySRJAOUFJCSHWIT-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-difluorophenyl)ethyl]hex-5-yn-3-amine
CID 113262094
N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 113262096
N-[1-(3,5-dimethylphenyl)ethyl]-1-methoxybutan-2-amine
CID 81344361
N-[1-(6-chloro-3-pyridinyl)ethyl]hex-5-yn-3-amine
CID 115776759
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
CID 115723594
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]hex-5-yn-3-amine
CID 115723643
N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283
3-fluoro-4-[1-(hex-5-yn-3-ylamino)ethyl]phenol
CID 107715435
N-[1-(3-methylphenyl)ethyl]hexan-3-amine
CID 62119474
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]hex-5-yn-3-amine
CID 115723565
3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide
CID 115660003
2-methylbutane;1,3,5-trimethylbenzene
CID 162176469

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine?
The IUPAC name of N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine (CID 115723530) is N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine?
The canonical SMILES for N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine is C#CCC(CC)NC(C)c1cc(C)cc(C)c1.
What is the InChIKey of N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine?
The InChIKey is SRJAOUFJCSHWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-6-8-16(7-2)17-14(5)15-10-12(3)9-13(4)11-15/h1,9-11,14,16-17H,7-8H2,2-5H3.
What are the key properties of N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine?
N-[1-(3,5-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-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine is sourced from PubChem (CID 115723530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).