N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine

C16H23N — CID 114160593

IUPACN-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(C)c1cc(C)c(C)cc1C
InChIInChI=1S/C16H23N/c1-7-15(8-2)17-14(6)16-10-12(4)11(3)9-13(16)5/h1,9-10,14-15,17H,8H2,2-6H3
InChIKeyUXPAMHPKXPTTED-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.67
Rot. Bonds4

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

N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine (PubChem CID 114160593) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine
PubChem CID114160593
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC NameN-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(C)c1cc(C)c(C)cc1C
InChIInChI=1S/C16H23N/c1-7-15(8-2)17-14(6)16-10-12(4)11(3)9-13(16)5/h1,9-10,14-15,17H,8H2,2-6H3
InChIKeyUXPAMHPKXPTTED-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.67
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-[(1R)-1-(2-bromophenyl)ethyl]pent-1-yn-3-amine
CID 104865346
4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol
CID 106225205
N-[1-(2,3,4-trichlorophenyl)ethyl]pent-1-yn-3-amine
CID 114160570
N-[1-[2-(difluoromethoxy)phenyl]ethyl]pent-1-yn-3-amine
CID 106225024
N-[1-(2-methoxy-4-methylphenyl)ethyl]hex-1-yn-3-amine
CID 106227116
N-[1-(2,4-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 113262096
N-ethyl-2-[1-(2,4,5-trimethylphenyl)ethylamino]propanamide
CID 43574139
(1S)-1-(2-bromophenyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine
CID 81379135
[(1S)-1-(2,4,5-trimethylphenyl)ethyl]hydrazine
CID 96656268
N-propyl-2-[1-(2,4,5-trimethylphenyl)ethylamino]propanamide
CID 43684764
3-methyl-2-[1-(2,4,5-trimethylphenyl)ethylamino]butanamide
CID 106344280
(1S)-1-cyclopentyl-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine
CID 81385919

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine?
The IUPAC name of N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine (CID 114160593) is N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine?
The canonical SMILES for N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine is C#CC(CC)NC(C)c1cc(C)c(C)cc1C.
What is the InChIKey of N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine?
The InChIKey is UXPAMHPKXPTTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-7-15(8-2)17-14(6)16-10-12(4)11(3)9-13(16)5/h1,9-10,14-15,17H,8H2,2-6H3.
What are the key properties of N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine?
N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine has a molecular weight of 229.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4,5-trimethylphenyl)ethyl]pent-1-yn-3-amine is sourced from PubChem (CID 114160593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).