N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine

C13H16ClN — CID 59481141

IUPACN-(1-chloro-2-phenylethyl)pent-4-yn-2-amine
SMILESC#CCC(C)NC(Cl)Cc1ccccc1
InChIInChI=1S/C13H16ClN/c1-3-7-11(2)15-13(14)10-12-8-5-4-6-9-12/h1,4-6,8-9,11,13,15H,7,10H2,2H3
InChIKeyUVZSJPYVLCHIBV-UHFFFAOYSA-N
MW221.73 g/mol
LogP2.80
Rot. Bonds5

About N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine

N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine (PubChem CID 59481141) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine.

Molecular Properties

Compound NameN-(1-chloro-2-phenylethyl)pent-4-yn-2-amine
PubChem CID59481141
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC NameN-(1-chloro-2-phenylethyl)pent-4-yn-2-amine
SMILESC#CCC(C)NC(Cl)Cc1ccccc1
InChIInChI=1S/C13H16ClN/c1-3-7-11(2)15-13(14)10-12-8-5-4-6-9-12/h1,4-6,8-9,11,13,15H,7,10H2,2H3
InChIKeyUVZSJPYVLCHIBV-UHFFFAOYSA-N
XLogP2.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-diphenylpropan-2-yl)pent-4-yn-2-amine
CID 104716082
N-(1-fluoro-2-phenylethyl)pent-4-yn-2-amine
CID 59481139
N-(4-phenylbutan-2-yl)pent-4-yn-2-amine
CID 115664215
N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine
CID 103911051
3-methyl-N-pent-4-yn-2-yl-1-phenylbutan-1-amine
CID 113250291
N,1-dichloro-2-phenylethanamine
CID 87755086
ethane;2-methylpropylbenzene
CID 162200929
N-pent-4-yn-2-yl-4-phenylbutanamide
CID 115661905
N-methyl-1-phenylpropan-2-amine
CID 118309477
molecular hydrogen;(2S)-1-phenyl-N-phosphanylpropan-2-amine
CID 144911741
N-(1,2-diphenylethyl)but-3-yn-2-amine
CID 114414977
methyl-[(2R)-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 25058167

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine?
The IUPAC name of N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine (CID 59481141) is N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine.
What is the SMILES notation for N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine?
The canonical SMILES for N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine is C#CCC(C)NC(Cl)Cc1ccccc1.
What is the InChIKey of N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine?
The InChIKey is UVZSJPYVLCHIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-3-7-11(2)15-13(14)10-12-8-5-4-6-9-12/h1,4-6,8-9,11,13,15H,7,10H2,2H3.
What are the key properties of N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine?
N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine has a molecular weight of 221.73 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine is sourced from PubChem (CID 59481141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).