4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid

C16H24N2O3 — CID 65348249

IUPAC4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)CC(NCc1ccc(C(=O)O)cc1)C(=O)N(C)C
InChIInChI=1S/C16H24N2O3/c1-11(2)9-14(15(19)18(3)4)17-10-12-5-7-13(8-6-12)16(20)21/h5-8,11,14,17H,9-10H2,1-4H3,(H,20,21)
InChIKeyBNQXZAVJVILOBK-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.98
Rot. Bonds7

About 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid

4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid (PubChem CID 65348249) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid
PubChem CID65348249
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)CC(NCc1ccc(C(=O)O)cc1)C(=O)N(C)C
InChIInChI=1S/C16H24N2O3/c1-11(2)9-14(15(19)18(3)4)17-10-12-5-7-13(8-6-12)16(20)21/h5-8,11,14,17H,9-10H2,1-4H3,(H,20,21)
InChIKeyBNQXZAVJVILOBK-UHFFFAOYSA-N
XLogP1.98
TPSA69.64 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 ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[(4-bromo-3-methylphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 66473597
4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 122036106
4-(aminomethyl)-N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 43699907
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
2-[(3-cyclopropylphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 79969385
2-[(5-bromothiophen-3-yl)methylamino]-N,N,4-trimethylpentanamide
CID 43675102
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
N,N,4-trimethyl-2-(pyridin-2-ylmethylamino)pentanamide
CID 43675023
methyl 4-[[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]methyl]benzoate
CID 43750662
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 106344350
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
4-[[[2-(diethylamino)-4-methylpentyl]amino]methyl]benzoic acid
CID 122030222

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid (CID 65348249) is 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid is CC(C)CC(NCc1ccc(C(=O)O)cc1)C(=O)N(C)C.
What is the InChIKey of 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid?
The InChIKey is BNQXZAVJVILOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)9-14(15(19)18(3)4)17-10-12-5-7-13(8-6-12)16(20)21/h5-8,11,14,17H,9-10H2,1-4H3,(H,20,21).
What are the key properties of 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid?
4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 65348249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).