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

C14H18ClN — CID 103520524

IUPACN-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN/c1-4-6-14(5-2)16-11(3)12-7-9-13(15)10-8-12/h2,7-11,14,16H,4,6H2,1,3H3
InChIKeyINJWKZZFVDSHQN-UHFFFAOYSA-N
MW235.76 g/mol
LogP3.79
Rot. Bonds5

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

N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine (PubChem CID 103520524) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine
PubChem CID103520524
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC NameN-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN/c1-4-6-14(5-2)16-11(3)12-7-9-13(15)10-8-12/h2,7-11,14,16H,4,6H2,1,3H3
InChIKeyINJWKZZFVDSHQN-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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-fluorophenyl)ethyl]hex-1-yn-3-amine
CID 103520522
N-[1-(4-tert-butylphenyl)ethyl]hex-1-yn-3-amine
CID 106226028
4-[1-(hex-1-yn-3-ylamino)ethyl]-N,N-dimethylaniline
CID 114160896
N-(1-pyridin-4-ylethyl)hex-1-yn-3-amine
CID 103520520
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226821
N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine
CID 104865305
1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43106646
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hex-1-yn-3-amine
CID 106225860
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-3-amine
CID 81352954
1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351382
N-[1-(3-methoxyphenyl)ethyl]hex-1-yn-3-amine
CID 106226889
N-but-3-yn-2-ylhex-1-yn-3-amine
CID 106229924

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine (CID 103520524) is N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine is C#CC(CCC)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine?
The InChIKey is INJWKZZFVDSHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c1-4-6-14(5-2)16-11(3)12-7-9-13(15)10-8-12/h2,7-11,14,16H,4,6H2,1,3H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine?
N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine has a molecular weight of 235.76 g/mol, XLogP of 3.79, 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)ethyl]hex-1-yn-3-amine is sourced from PubChem (CID 103520524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).