N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine

C13H16ClN — CID 115896884

IUPACN-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
SMILESCC#CCNC(CC)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN/c1-3-5-9-15-13(4-2)11-7-6-8-12(14)10-11/h6-8,10,13,15H,4,9H2,1-2H3
InChIKeyXZCQHOYOVPGINE-UHFFFAOYSA-N
MW221.73 g/mol
LogP3.40
Rot. Bonds4

About N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine

N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine (PubChem CID 115896884) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
PubChem CID115896884
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC NameN-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
SMILESCC#CCNC(CC)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN/c1-3-5-9-15-13(4-2)11-7-6-8-12(14)10-11/h6-8,10,13,15H,4,9H2,1-2H3
InChIKeyXZCQHOYOVPGINE-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 53.40
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-(3-fluorophenyl)propyl]but-2-yn-1-amine
CID 114871834
N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
CID 115897043
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
CID 81372663
1-[1-(3-chlorophenyl)propylamino]-3-methylbutan-2-ol
CID 115668066
3-[1-(3-chlorophenyl)propylamino]-2-methylpropan-1-ol
CID 65031717
1-(3-chlorophenyl)-N-(2-phenylpropyl)propan-1-amine
CID 43096371
N-[(1R)-1-(3-chlorophenyl)propyl]hex-5-yn-1-amine
CID 99780755
1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine
CID 116643330
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]propan-1-amine
CID 43103044
1-(3-chlorophenyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 79352671
[4-[[1-(3-chlorophenyl)propylamino]methyl]phenyl]methanol
CID 103947369
1-[1-(3-chlorophenyl)propylamino]pentan-3-ol
CID 113262773

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine?
The IUPAC name of N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine (CID 115896884) is N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine is CC#CCNC(CC)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine?
The InChIKey is XZCQHOYOVPGINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-3-5-9-15-13(4-2)11-7-6-8-12(14)10-11/h6-8,10,13,15H,4,9H2,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine?
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine has a molecular weight of 221.73 g/mol, XLogP of 3.40, 4 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]but-2-yn-1-amine is sourced from PubChem (CID 115896884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).