N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine

C14H18ClN — CID 104758049

IUPACN-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine
SMILESCC#CCCNC(CC)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN/c1-3-5-6-11-16-14(4-2)12-7-9-13(15)10-8-12/h7-10,14,16H,4,6,11H2,1-2H3
InChIKeyFOKHQDKAVVOCBV-UHFFFAOYSA-N
MW235.76 g/mol
LogP3.79
Rot. Bonds5

About N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine

N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine (PubChem CID 104758049) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine
PubChem CID104758049
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC NameN-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine
SMILESCC#CCCNC(CC)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN/c1-3-5-6-11-16-14(4-2)12-7-9-13(15)10-8-12/h7-10,14,16H,4,6,11H2,1-2H3
InChIKeyFOKHQDKAVVOCBV-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)propyl]-3,3,3-trifluoropropan-1-amine
CID 55175519
N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine
CID 104928140
1-(4-chlorophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115577081
1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine
CID 113246417
5-[1-(4-chlorophenyl)propylamino]pentan-2-ol
CID 107270366
1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 113348660
1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine
CID 116643330
(2R)-1-[1-(4-chlorophenyl)propylamino]propan-2-ol
CID 103906772
3-(pent-3-ynylamino)-3-phenylpropanenitrile
CID 116643737
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
5-[1-(4-chlorophenyl)propylamino]-2-methylpentan-1-ol
CID 103905460
N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040410

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine (CID 104758049) is N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine is CC#CCCNC(CC)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine?
The InChIKey is FOKHQDKAVVOCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c1-3-5-6-11-16-14(4-2)12-7-9-13(15)10-8-12/h7-10,14,16H,4,6,11H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine?
N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-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)propyl]pent-3-yn-1-amine is sourced from PubChem (CID 104758049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).