3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine

C16H20ClN — CID 106226917

IUPAC3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine
SMILESC#CC(CCC)NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H20ClN/c1-3-6-15(4-2)18-16-10-13(11-16)12-7-5-8-14(17)9-12/h2,5,7-9,13,15-16,18H,3,6,10-11H2,1H3
InChIKeyVIFIALQJEUOMFM-UHFFFAOYSA-N
MW261.80 g/mol
LogP3.98
Rot. Bonds5

About 3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine

3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine (PubChem CID 106226917) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine
PubChem CID106226917
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine
SMILESC#CC(CCC)NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H20ClN/c1-3-6-15(4-2)18-16-10-13(11-16)12-7-5-8-14(17)9-12/h2,5,7-9,13,15-16,18H,3,6,10-11H2,1H3
InChIKeyVIFIALQJEUOMFM-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 53.98
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

2-[[3-(3-chlorophenyl)cyclobutyl]amino]butan-1-ol
CID 43634758
3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine
CID 43634179
3-(3-chlorophenyl)-N-(2-methylpentan-3-yl)cyclobutan-1-amine
CID 54954950
ethyl 2-[[3-(3-chlorophenyl)cyclobutyl]amino]propanoate
CID 61498206
(2S)-2-[[3-(3-chlorophenyl)cyclobutyl]amino]-3-methylbutan-1-ol
CID 79253874
3-(3-chlorophenyl)-N-(1-piperidin-1-ylpropan-2-yl)cyclobutan-1-amine
CID 43749174
3-(3-chlorophenyl)-N-[1-(4-methylphenyl)ethyl]cyclobutan-1-amine
CID 63449056
3-(3-chlorophenyl)-N-(1-pyrazol-1-ylpropan-2-yl)cyclobutan-1-amine
CID 43749409
methyl 2-[[3-(3-chlorophenyl)cyclobutyl]amino]propanoate
CID 60780699
3-(3-chlorophenyl)-N-(2,2-diethoxyethyl)cyclobutan-1-amine
CID 79547861
N-[3-(3-chlorophenyl)cyclobutyl]-N',N'-diethylethane-1,2-diamine
CID 43633399
2-[[3-(3-chlorophenyl)cyclobutyl]amino]-3-methylbutanamide
CID 106344516

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine?
The IUPAC name of 3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine (CID 106226917) is 3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine is C#CC(CCC)NC1CC(c2cccc(Cl)c2)C1.
What is the InChIKey of 3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine?
The InChIKey is VIFIALQJEUOMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c1-3-6-15(4-2)18-16-10-13(11-16)12-7-5-8-14(17)9-12/h2,5,7-9,13,15-16,18H,3,6,10-11H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine?
3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine has a molecular weight of 261.80 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-hex-1-yn-3-ylcyclobutan-1-amine is sourced from PubChem (CID 106226917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).