4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid

C16H24N2O3 — CID 104698742

IUPAC4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid
SMILESCN(C(=O)CCC(C)(C)CCN)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-16(2,10-11-17)9-8-14(19)18(3)13-6-4-12(5-7-13)15(20)21/h4-7H,8-11,17H2,1-3H3,(H,20,21)
InChIKeyTVYRJTYUUHZWMT-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.50
Rot. Bonds7

About 4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid

4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid (PubChem CID 104698742) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid
PubChem CID104698742
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid
SMILESCN(C(=O)CCC(C)(C)CCN)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-16(2,10-11-17)9-8-14(19)18(3)13-6-4-12(5-7-13)15(20)21/h4-7H,8-11,17H2,1-3H3,(H,20,21)
InChIKeyTVYRJTYUUHZWMT-UHFFFAOYSA-N
XLogP2.50
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-aminopentanoyl(methyl)amino]benzoic acid
CID 104698737
6-amino-N-(3,5-dimethylphenyl)-N,4,4-trimethylhexanamide
CID 65291071
4-[(6-amino-4-methylhexanoyl)-methylamino]benzoic acid
CID 104698761
4-[methyl-[2-(methylamino)acetyl]amino]benzoic acid
CID 18618377
6-amino-N,4,4-trimethyl-N-(1-phenylethyl)hexanamide
CID 65290678
3-amino-N-methyl-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 96676188
4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
CID 104698113
6-amino-N-butyl-4,4-dimethyl-N-phenylhexanamide
CID 65291538
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-[3-(furan-2-yl)propanoyl-methylamino]benzoic acid
CID 104698066
4-[[2-(2-fluorophenyl)acetyl]-methylamino]benzoic acid
CID 104698060
6-amino-1-(4-methoxyphenyl)-4,4-dimethylhexan-1-one
CID 116574854

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid?
The IUPAC name of 4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid (CID 104698742) is 4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid is CN(C(=O)CCC(C)(C)CCN)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid?
The InChIKey is TVYRJTYUUHZWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,10-11-17)9-8-14(19)18(3)13-6-4-12(5-7-13)15(20)21/h4-7H,8-11,17H2,1-3H3,(H,20,21).
What are the key properties of 4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid?
4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-4,4-dimethylhexanoyl)-methylamino]benzoic acid is sourced from PubChem (CID 104698742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).