5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid

C16H22ClNO3 — CID 62935268

IUPAC5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H22ClNO3/c1-11(12-6-5-7-13(17)8-12)18(4)14(19)9-16(2,3)10-15(20)21/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyNGSZKMXGIMWYGY-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.75
Rot. Bonds6

About 5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62935268) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62935268
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H22ClNO3/c1-11(12-6-5-7-13(17)8-12)18(4)14(19)9-16(2,3)10-15(20)21/h5-8,11H,9-10H2,1-4H3,(H,20,21)
InChIKeyNGSZKMXGIMWYGY-UHFFFAOYSA-N
XLogP3.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
5-amino-N-[1-(3-chlorophenyl)ethyl]-N,4-dimethylpentanamide
CID 82012505
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984958
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
N-[1-(3-chlorophenyl)ethyl]-2-(ethylamino)-N,2-dimethylpropanamide
CID 62836468
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
CID 62979257
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55579324
4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992749
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
N-[1-(3-chlorophenyl)ethyl]-2-cyano-N,2-dimethylbutanamide
CID 114291470
2-[1-(3-chlorophenyl)ethyl-propan-2-ylamino]acetic acid
CID 65056740

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 62935268) is 5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid is CC(c1cccc(Cl)c1)N(C)C(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is NGSZKMXGIMWYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11(12-6-5-7-13(17)8-12)18(4)14(19)9-16(2,3)10-15(20)21/h5-8,11H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 311.81 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62935268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).