4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one

C14H20ClNO — CID 66453591

IUPAC4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)CN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-11(17)14(2,3)10-16(4)9-12-5-7-13(15)8-6-12/h5-8H,9-10H2,1-4H3
InChIKeyZEOORUAJVUELRI-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.39
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one

4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one (PubChem CID 66453591) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
PubChem CID66453591
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)CN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-11(17)14(2,3)10-16(4)9-12-5-7-13(15)8-6-12/h5-8H,9-10H2,1-4H3
InChIKeyZEOORUAJVUELRI-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(4-chlorophenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 61414760
1-N-[(4-chlorophenyl)methyl]-2-N-ethyl-1-N,2-dimethylpropane-1,2-diamine
CID 62836356
3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal
CID 62278141
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
N-[(4-chlorophenyl)methyl]-N,3,3-trimethylbutan-1-amine
CID 71037021
[(4-chlorophenyl)methyl-methylamino]methanol
CID 115229095
1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine
CID 64679520
1-[(4-chlorophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78962077
1-N-[(4-chlorophenyl)methyl]-1-N,2-dimethylpentane-1,2-diamine
CID 61415050
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922
4-[(4-chlorophenyl)methyl-methylamino]butanamide
CID 14627807
N'-acetyl-2-[(4-chlorophenyl)methyl-methylamino]acetohydrazide
CID 8540470

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one (CID 66453591) is 4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one is CC(=O)C(C)(C)CN(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one?
The InChIKey is ZEOORUAJVUELRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11(17)14(2,3)10-16(4)9-12-5-7-13(15)8-6-12/h5-8H,9-10H2,1-4H3.
What are the key properties of 4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one?
4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one has a molecular weight of 253.77 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 66453591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).