N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine

C17H16ClN — CID 62340706

IUPACN-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCC(NCC#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN/c1-14(16-9-11-17(18)12-10-16)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,19H,13H2,1H3
InChIKeyGDEMASYOLSSQJQ-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.04
Rot. Bonds3

About N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine

N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 62340706) has the molecular formula C17H16ClN and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
PubChem CID62340706
Molecular FormulaC17H16ClN
Molecular Weight269.77 g/mol
Exact Mass269.10
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCC(NCC#Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN/c1-14(16-9-11-17(18)12-10-16)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,19H,13H2,1H3
InChIKeyGDEMASYOLSSQJQ-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.04
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-(4-fluorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81347915
N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81360187
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81361410
N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81381421
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-phenylprop-2-en-1-amine
CID 115328414
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102
1-(4-chlorophenyl)-2-[[(1R)-1-phenylethyl]amino]ethanol
CID 78953095
3-phenyl-N-[(1R)-1-pyridin-2-ylethyl]prop-2-yn-1-amine
CID 81401770
2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 28645228
(1S)-1-(4-chlorophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81354039
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine (CID 62340706) is N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine is CC(NCC#Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is GDEMASYOLSSQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN/c1-14(16-9-11-17(18)12-10-16)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,19H,13H2,1H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 269.77 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 62340706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).