4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine

C17H28ClN — CID 115485086

IUPAC4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCc1cc(Cl)c(CCC(C)(C)CNC(C)C)cc1C
InChIInChI=1S/C17H28ClN/c1-12(2)19-11-17(5,6)8-7-15-9-13(3)14(4)10-16(15)18/h9-10,12,19H,7-8,11H2,1-6H3
InChIKeyDXJJRHSSZHQWND-UHFFFAOYSA-N
MW281.87 g/mol
LogP4.91
Rot. Bonds6

About 4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine

4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine (PubChem CID 115485086) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is 4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
PubChem CID115485086
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC Name4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
SMILESCc1cc(Cl)c(CCC(C)(C)CNC(C)C)cc1C
InChIInChI=1S/C17H28ClN/c1-12(2)19-11-17(5,6)8-7-15-9-13(3)14(4)10-16(15)18/h9-10,12,19H,7-8,11H2,1-6H3
InChIKeyDXJJRHSSZHQWND-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.87
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine (CID 115485086) is 4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine is Cc1cc(Cl)c(CCC(C)(C)CNC(C)C)cc1C.
What is the InChIKey of 4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine?
The InChIKey is DXJJRHSSZHQWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-12(2)19-11-17(5,6)8-7-15-9-13(3)14(4)10-16(15)18/h9-10,12,19H,7-8,11H2,1-6H3.
What are the key properties of 4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine?
4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine has a molecular weight of 281.87 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4,5-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 115485086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).