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

C14H18ClN — CID 106224494

IUPACN-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(CC)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN/c1-4-13(5-2)16-14(6-3)11-8-7-9-12(15)10-11/h1,7-10,13-14,16H,5-6H2,2-3H3
InChIKeyLQYZVTRUODOITH-UHFFFAOYSA-N
MW235.76 g/mol
LogP3.79
Rot. Bonds5

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

N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine (PubChem CID 106224494) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine
PubChem CID106224494
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC NameN-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(CC)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN/c1-4-13(5-2)16-14(6-3)11-8-7-9-12(15)10-11/h1,7-10,13-14,16H,5-6H2,2-3H3
InChIKeyLQYZVTRUODOITH-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

1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]propan-1-amine
CID 43103044
N-[1-(3-chlorophenyl)propyl]-3-methylbutan-2-amine
CID 43131327
N-[1-(3-chlorophenyl)propyl]-2-methylpentan-3-amine
CID 43779182
N-[(1R)-1-(3-chlorophenyl)propyl]hex-5-yn-1-amine
CID 99780755
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
2-N-[1-(3-chlorophenyl)propyl]propane-1,2-diamine
CID 103387962
1-(3-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81353113
N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline
CID 43102881
1-(3-chlorophenyl)-N-methoxypropan-1-amine
CID 82707450
(2S)-2-[1-(3-chlorophenyl)propylamino]-3-methylbutan-1-ol
CID 79254830
N-[1-(3-chlorophenyl)propyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358685
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81366125

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine?
The IUPAC name of N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine (CID 106224494) is N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine is C#CC(CC)NC(CC)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine?
The InChIKey is LQYZVTRUODOITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c1-4-13(5-2)16-14(6-3)11-8-7-9-12(15)10-11/h1,7-10,13-14,16H,5-6H2,2-3H3.
What are the key properties of N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine?
N-[1-(3-chlorophenyl)propyl]pent-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-(3-chlorophenyl)propyl]pent-1-yn-3-amine is sourced from PubChem (CID 106224494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).