1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate

C17H28Cl2NO- — CID 45114241

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O.[Cl-]
InChIInChI=1S/C17H26ClN.ClH.H2O/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;;/h6-9,13,16H,5,10-12H2,1-4H3;1H;1H2/p-1
InChIKeyKFNNPQDSPLWLCX-UHFFFAOYSA-M
MW333.32 g/mol
LogP0.92
Rot. Bonds5

About 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate

1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate (PubChem CID 45114241) has the molecular formula C17H28Cl2NO- and a molecular weight of 333.32 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate
PubChem CID45114241
Molecular FormulaC17H28Cl2NO-
Molecular Weight333.32 g/mol
Exact Mass332.16
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate
SMILESCC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O.[Cl-]
InChIInChI=1S/C17H26ClN.ClH.H2O/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;;/h6-9,13,16H,5,10-12H2,1-4H3;1H;1H2/p-1
InChIKeyKFNNPQDSPLWLCX-UHFFFAOYSA-M
XLogP0.92
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate (CID 45114241) is 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate is CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.O.[Cl-].
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate?
The InChIKey is KFNNPQDSPLWLCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26ClN.ClH.H2O/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;;/h6-9,13,16H,5,10-12H2,1-4H3;1H;1H2/p-1.
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate?
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate has a molecular weight of 333.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine;chloride;hydrate is sourced from PubChem (CID 45114241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).