4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid

C15H21ClN2O3 — CID 65291054

IUPAC4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid
SMILESCC(C)(CCN)CCC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-15(2,7-8-17)6-5-13(19)18-12-4-3-10(14(20)21)9-11(12)16/h3-4,9H,5-8,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVSIZHDGMCCNLIZ-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.13
Rot. Bonds7

About 4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid

4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid (PubChem CID 65291054) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid
PubChem CID65291054
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid
SMILESCC(C)(CCN)CCC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-15(2,7-8-17)6-5-13(19)18-12-4-3-10(14(20)21)9-11(12)16/h3-4,9H,5-8,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVSIZHDGMCCNLIZ-UHFFFAOYSA-N
XLogP3.13
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(6-amino-4,4-dimethylhexanoyl)amino]-2-chlorobenzoic acid
CID 65290954
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
6-amino-N-(5-chloro-2-cyanophenyl)-4,4-dimethylhexanamide
CID 65290889
2-[(6-amino-4,4-dimethylhexanoyl)amino]benzoic acid
CID 65291915
6-amino-N-(2,4-dibromophenyl)-4,4-dimethylhexanamide
CID 65290987
6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide
CID 65290513
N,N'-bis(2,4-dichlorophenyl)-2,2-dimethylpentanediamide
CID 6610958
6-amino-4,4-dimethyl-N-phenylhexanamide
CID 65292724
6-amino-N-(2-hydroxy-4-methoxyphenyl)-4,4-dimethylhexanamide
CID 102695165
3-chloro-4-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271626
6-amino-N-(2-cyanophenyl)-4,4-dimethylhexanamide
CID 65292791
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid?
The IUPAC name of 4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid (CID 65291054) is 4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid?
The canonical SMILES for 4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid is CC(C)(CCN)CCC(=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid?
The InChIKey is VSIZHDGMCCNLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-15(2,7-8-17)6-5-13(19)18-12-4-3-10(14(20)21)9-11(12)16/h3-4,9H,5-8,17H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid?
4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-4,4-dimethylhexanoyl)amino]-3-chlorobenzoic acid is sourced from PubChem (CID 65291054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).