3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid

C14H21NO3 — CID 114150242

IUPAC3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid
SMILESCC(C)(CCO)CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-14(2,6-7-16)10-15-9-11-4-3-5-12(8-11)13(17)18/h3-5,8,15-16H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyVPNKDHGYXILZAG-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.88
Rot. Bonds7

About 3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid

3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid (PubChem CID 114150242) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid
PubChem CID114150242
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid
SMILESCC(C)(CCO)CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-14(2,6-7-16)10-15-9-11-4-3-5-12(8-11)13(17)18/h3-5,8,15-16H,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyVPNKDHGYXILZAG-UHFFFAOYSA-N
XLogP1.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid
CID 122031915
3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122030356
3-[[[2-(1-hydroxycyclopentyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122035198
3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid
CID 122032663
5-[(3-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897825
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid
CID 106143516
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3,3-dimethyl-4-(pyridin-3-ylmethylamino)butan-1-ol
CID 111470754
N-[4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenyl]acetamide
CID 103707998
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid (CID 114150242) is 3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid is CC(C)(CCO)CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid?
The InChIKey is VPNKDHGYXILZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,6-7-16)10-15-9-11-4-3-5-12(8-11)13(17)18/h3-5,8,15-16H,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid?
3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 114150242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).