4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid

C15H16ClNO3 — CID 168640761

IUPAC4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid
SMILESCc1c(C(=O)O)cc2ccccc2c1NCC(O)CCl
InChIInChI=1S/C15H16ClNO3/c1-9-13(15(19)20)6-10-4-2-3-5-12(10)14(9)17-8-11(18)7-16/h2-6,11,17-18H,7-8H2,1H3,(H,19,20)
InChIKeyKQSHCYWFQNWMGX-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.86
Rot. Bonds5

About 4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid

4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid (PubChem CID 168640761) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid
PubChem CID168640761
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid
SMILESCc1c(C(=O)O)cc2ccccc2c1NCC(O)CCl
InChIInChI=1S/C15H16ClNO3/c1-9-13(15(19)20)6-10-4-2-3-5-12(10)14(9)17-8-11(18)7-16/h2-6,11,17-18H,7-8H2,1H3,(H,19,20)
InChIKeyKQSHCYWFQNWMGX-UHFFFAOYSA-N
XLogP2.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethylnaphthalene-2-carboxylic acid
CID 163849681
4-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 58932971
2-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168639210
5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
1-anilino-3-chloropropan-2-ol
CID 3640254
2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
CID 168638081
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
1-[3-bromo-2-[(3-chloro-2-hydroxypropyl)amino]phenyl]naphthalen-2-ol
CID 168637383
N-(3-chloro-2-hydroxypropyl)-2-phenylacetamide
CID 131843314
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
CID 168636336
benzo[a]anthracene-9,10-dicarboxylic acid
CID 175115452
1-[(2,3-dimethylquinolin-4-yl)amino]-3-methoxypropan-2-ol
CID 75503246

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid?
The IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid (CID 168640761) is 4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid is Cc1c(C(=O)O)cc2ccccc2c1NCC(O)CCl.
What is the InChIKey of 4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid?
The InChIKey is KQSHCYWFQNWMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9-13(15(19)20)6-10-4-2-3-5-12(10)14(9)17-8-11(18)7-16/h2-6,11,17-18H,7-8H2,1H3,(H,19,20).
What are the key properties of 4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid?
4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxypropyl)amino]-3-methylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 168640761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).