3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one

C13H18ClNO — CID 116573703

IUPAC3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one
SMILESCC(C)(N)C(C)(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-12(2,13(3,4)15)11(16)9-6-5-7-10(14)8-9/h5-8H,15H2,1-4H3
InChIKeySZYNCXHARMHCCJ-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.29
Rot. Bonds3

About 3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one

3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one (PubChem CID 116573703) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one
PubChem CID116573703
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one
SMILESCC(C)(N)C(C)(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-12(2,13(3,4)15)11(16)9-6-5-7-10(14)8-9/h5-8H,15H2,1-4H3
InChIKeySZYNCXHARMHCCJ-UHFFFAOYSA-N
XLogP3.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tetrakis(3-chlorobenzoic acid);bis(rhodium)
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(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
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CID 15617772
3-bromo-1-(3-chlorophenyl)-2,2-difluoropropan-1-one
CID 172583655
2-amino-1-(3-chlorophenyl)-3-phenylpropane-1,3-dione
CID 142644017
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
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1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800
CID 87798938
CID 87798938

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one?
The IUPAC name of 3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one (CID 116573703) is 3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one.
What is the SMILES notation for 3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one?
The canonical SMILES for 3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one is CC(C)(N)C(C)(C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one?
The InChIKey is SZYNCXHARMHCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-12(2,13(3,4)15)11(16)9-6-5-7-10(14)8-9/h5-8H,15H2,1-4H3.
What are the key properties of 3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one?
3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one has a molecular weight of 239.75 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one is sourced from PubChem (CID 116573703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).