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

C14H21NO3 — CID 106148767

IUPAC4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCC(C)(C)CCO
InChIInChI=1S/C14H21NO3/c1-10-8-11(13(17)18)4-5-12(10)15-9-14(2,3)6-7-16/h4-5,8,15-16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeySZNSJTXGRWSKJO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.51
Rot. Bonds6

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

4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid (PubChem CID 106148767) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
PubChem CID106148767
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCC(C)(C)CCO
InChIInChI=1S/C14H21NO3/c1-10-8-11(13(17)18)4-5-12(10)15-9-14(2,3)6-7-16/h4-5,8,15-16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeySZNSJTXGRWSKJO-UHFFFAOYSA-N
XLogP2.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid
CID 81412383
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
CID 81410818
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
2-[(4-hydroxy-2,2-dimethylbutyl)amino]pyridine-4-carboxylic acid
CID 106148732
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
4-(2,2-dimethylpropylamino)-3-methylbenzamide
CID 61324735
4-(2-amino-4-methylanilino)-3,3-dimethylbutan-1-ol
CID 106140671
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid (CID 106148767) is 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCC(C)(C)CCO.
What is the InChIKey of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid?
The InChIKey is SZNSJTXGRWSKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-8-11(13(17)18)4-5-12(10)15-9-14(2,3)6-7-16/h4-5,8,15-16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid?
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 106148767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).