N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine

C17H25Cl2N — CID 64998076

IUPACN-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine
SMILESCC1(C)CC(CNC(C)(C)C)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H25Cl2N/c1-15(2,3)20-11-17(9-16(4,5)10-17)12-6-7-13(18)14(19)8-12/h6-8,20H,9-11H2,1-5H3
InChIKeySJASQACOMJRXEX-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.44
Rot. Bonds3

About N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine

N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine (PubChem CID 64998076) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine
PubChem CID64998076
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC NameN-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine
SMILESCC1(C)CC(CNC(C)(C)C)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C17H25Cl2N/c1-15(2,3)20-11-17(9-16(4,5)10-17)12-6-7-13(18)14(19)8-12/h6-8,20H,9-11H2,1-5H3
InChIKeySJASQACOMJRXEX-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine (CID 64998076) is N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine is CC1(C)CC(CNC(C)(C)C)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine?
The InChIKey is SJASQACOMJRXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-15(2,3)20-11-17(9-16(4,5)10-17)12-6-7-13(18)14(19)8-12/h6-8,20H,9-11H2,1-5H3.
What are the key properties of N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine?
N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine has a molecular weight of 314.30 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dichlorophenyl)-3,3-dimethylcyclobutyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 64998076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).