3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one

C17H27NO — CID 143822904

IUPAC3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)N(C)C(C)(C)c1ccc(C)c(C)c1
InChIInChI=1S/C17H27NO/c1-12-9-10-15(11-13(12)2)17(6,7)18(8)16(4,5)14(3)19/h9-11H,1-8H3
InChIKeyKPWIFPLCNLBKGJ-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.84
Rot. Bonds4

About 3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one

3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one (PubChem CID 143822904) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one
PubChem CID143822904
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)N(C)C(C)(C)c1ccc(C)c(C)c1
InChIInChI=1S/C17H27NO/c1-12-9-10-15(11-13(12)2)17(6,7)18(8)16(4,5)14(3)19/h9-11H,1-8H3
InChIKeyKPWIFPLCNLBKGJ-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one (CID 143822904) is 3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one is CC(=O)C(C)(C)N(C)C(C)(C)c1ccc(C)c(C)c1.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one?
The InChIKey is KPWIFPLCNLBKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-12-9-10-15(11-13(12)2)17(6,7)18(8)16(4,5)14(3)19/h9-11H,1-8H3.
What are the key properties of 3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one?
3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one has a molecular weight of 261.41 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)propan-2-yl-methylamino]-3-methylbutan-2-one is sourced from PubChem (CID 143822904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).