3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine

C17H26ClN — CID 43634179

IUPAC3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine
SMILESCC(C)CCC(C)NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C17H26ClN/c1-12(2)7-8-13(3)19-17-10-15(11-17)14-5-4-6-16(18)9-14/h4-6,9,12-13,15,17,19H,7-8,10-11H2,1-3H3
InChIKeyBJGHRIDYKIYSAX-UHFFFAOYSA-N
MW279.86 g/mol
LogP5.00
Rot. Bonds6

About 3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine

3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine (PubChem CID 43634179) has the molecular formula C17H26ClN and a molecular weight of 279.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine
PubChem CID43634179
Molecular FormulaC17H26ClN
Molecular Weight279.86 g/mol
Exact Mass279.18
IUPAC Name3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine
SMILESCC(C)CCC(C)NC1CC(c2cccc(Cl)c2)C1
InChIInChI=1S/C17H26ClN/c1-12(2)7-8-13(3)19-17-10-15(11-17)14-5-4-6-16(18)9-14/h4-6,9,12-13,15,17,19H,7-8,10-11H2,1-3H3
InChIKeyBJGHRIDYKIYSAX-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.86
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine?
The IUPAC name of 3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine (CID 43634179) is 3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine is CC(C)CCC(C)NC1CC(c2cccc(Cl)c2)C1.
What is the InChIKey of 3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine?
The InChIKey is BJGHRIDYKIYSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN/c1-12(2)7-8-13(3)19-17-10-15(11-17)14-5-4-6-16(18)9-14/h4-6,9,12-13,15,17,19H,7-8,10-11H2,1-3H3.
What are the key properties of 3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine?
3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine has a molecular weight of 279.86 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(5-methylhexan-2-yl)cyclobutan-1-amine is sourced from PubChem (CID 43634179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).