3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane

C21H36ClN — CID 143085896

IUPAC3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane
SMILESCC(C)C.CC(C)CC(CCN)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C17H26ClN.C4H10/c1-13(2)12-15(8-11-19)17(9-3-10-17)14-4-6-16(18)7-5-14;1-4(2)3/h4-7,13,15H,3,8-12,19H2,1-2H3;4H,1-3H3
InChIKeyMSKXJQJNRJHQOD-UHFFFAOYSA-N
MW337.98 g/mol
LogP6.44
Rot. Bonds6

About 3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane

3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane (PubChem CID 143085896) has the molecular formula C21H36ClN and a molecular weight of 337.98 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane
PubChem CID143085896
Molecular FormulaC21H36ClN
Molecular Weight337.98 g/mol
Exact Mass337.25
IUPAC Name3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane
SMILESCC(C)C.CC(C)CC(CCN)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C17H26ClN.C4H10/c1-13(2)12-15(8-11-19)17(9-3-10-17)14-4-6-16(18)7-5-14;1-4(2)3/h4-7,13,15H,3,8-12,19H2,1-2H3;4H,1-3H3
InChIKeyMSKXJQJNRJHQOD-UHFFFAOYSA-N
XLogP6.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.98
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane (CID 143085896) is 3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane.
What is the SMILES notation for 3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane is CC(C)C.CC(C)CC(CCN)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane?
The InChIKey is MSKXJQJNRJHQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN.C4H10/c1-13(2)12-15(8-11-19)17(9-3-10-17)14-4-6-16(18)7-5-14;1-4(2)3/h4-7,13,15H,3,8-12,19H2,1-2H3;4H,1-3H3.
What are the key properties of 3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane?
3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane has a molecular weight of 337.98 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclobutyl]-5-methylhexan-1-amine;2-methylpropane is sourced from PubChem (CID 143085896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).