N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine

C14H18ClN — CID 103911051

IUPACN-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN/c1-4-5-11(2)16-12(3)10-13-6-8-14(15)9-7-13/h1,6-9,11-12,16H,5,10H2,2-3H3
InChIKeyNMHLLIOQEUGABW-UHFFFAOYSA-N
MW235.76 g/mol
LogP3.27
Rot. Bonds5

About N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine

N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine (PubChem CID 103911051) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine
PubChem CID103911051
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC NameN-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN/c1-4-5-11(2)16-12(3)10-13-6-8-14(15)9-7-13/h1,6-9,11-12,16H,5,10H2,2-3H3
InChIKeyNMHLLIOQEUGABW-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 53.27
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-(4-chlorophenyl)propan-2-yl]hex-5-yn-3-amine
CID 103910959
1-(4-chlorophenyl)-N-methylpent-4-yn-2-amine
CID 62235146
N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine
CID 59481141
N-[1-(4-chlorophenyl)propan-2-yl]but-3-en-2-amine
CID 115898593
N-(1,3-diphenylpropan-2-yl)pent-4-yn-2-amine
CID 104716082
2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid
CID 66173510
N-(1-fluoro-2-phenylethyl)pent-4-yn-2-amine
CID 59481139
4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
CID 43677704
N-(4-phenylbutan-2-yl)pent-4-yn-2-amine
CID 115664215
4-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]propyl]phenol
CID 115494470
1-(4-chlorophenyl)-N-(1-cyclobutylethyl)propan-2-amine
CID 103779090
2-N-[1-(4-chlorophenyl)propan-2-yl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103910429

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine?
The IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine (CID 103911051) is N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine is C#CCC(C)NC(C)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine?
The InChIKey is NMHLLIOQEUGABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c1-4-5-11(2)16-12(3)10-13-6-8-14(15)9-7-13/h1,6-9,11-12,16H,5,10H2,2-3H3.
What are the key properties of N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine?
N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine has a molecular weight of 235.76 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propan-2-yl]pent-4-yn-2-amine is sourced from PubChem (CID 103911051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).