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

C15H21N — CID 104758095

IUPACN-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine
SMILESCC#CCCNC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C15H21N/c1-5-6-7-8-16-14(4)15-10-12(2)9-13(3)11-15/h9-11,14,16H,7-8H2,1-4H3
InChIKeyNCERAAPYPRWNLT-UHFFFAOYSA-N
MW215.34 g/mol
LogP3.37
Rot. Bonds4

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

N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine (PubChem CID 104758095) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine
PubChem CID104758095
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC NameN-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine
SMILESCC#CCCNC(C)c1cc(C)cc(C)c1
InChIInChI=1S/C15H21N/c1-5-6-7-8-16-14(4)15-10-12(2)9-13(3)11-15/h9-11,14,16H,7-8H2,1-4H3
InChIKeyNCERAAPYPRWNLT-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-methylphenyl)ethyl]pent-3-yn-1-amine
CID 104807307
N-[(1S)-1-pyridin-4-ylethyl]pent-3-yn-1-amine
CID 104807399
N-[1-(4-propylphenyl)ethyl]pent-3-yn-1-amine
CID 116642928
N-[1-[4-(difluoromethoxy)phenyl]ethyl]pent-3-yn-1-amine
CID 104758071
1-(3,5-dimethylphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 81300970
N-[1-(3,5-dimethylphenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81343670
N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine
CID 104758066
(2S)-1-[[(1S)-1-(3,5-dimethylphenyl)ethyl]amino]propan-2-ol
CID 97357890
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357
N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine
CID 115897018
N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine
CID 116642927
N-[2-[2-(dimethylamino)ethoxy]ethyl]-1-(3,5-dimethylphenyl)ethanamine
CID 107094322

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine?
The IUPAC name of N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine (CID 104758095) is N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine?
The canonical SMILES for N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine is CC#CCCNC(C)c1cc(C)cc(C)c1.
What is the InChIKey of N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine?
The InChIKey is NCERAAPYPRWNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-5-6-7-8-16-14(4)15-10-12(2)9-13(3)11-15/h9-11,14,16H,7-8H2,1-4H3.
What are the key properties of N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine?
N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine has a molecular weight of 215.34 g/mol, XLogP of 3.37, 4 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]pent-3-yn-1-amine is sourced from PubChem (CID 104758095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).