3-hydroxypropyl 3-amino-2-chlorobenzoate

C10H12ClNO3 — CID 112580309

IUPAC3-hydroxypropyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCCCO)c1Cl
InChIInChI=1S/C10H12ClNO3/c11-9-7(3-1-4-8(9)12)10(14)15-6-2-5-13/h1,3-4,13H,2,5-6,12H2
InChIKeyZXYVLVUFXWWAPE-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.46
Rot. Bonds4

About 3-hydroxypropyl 3-amino-2-chlorobenzoate

3-hydroxypropyl 3-amino-2-chlorobenzoate (PubChem CID 112580309) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 3-hydroxypropyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name3-hydroxypropyl 3-amino-2-chlorobenzoate
PubChem CID112580309
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name3-hydroxypropyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCCCO)c1Cl
InChIInChI=1S/C10H12ClNO3/c11-9-7(3-1-4-8(9)12)10(14)15-6-2-5-13/h1,3-4,13H,2,5-6,12H2
InChIKeyZXYVLVUFXWWAPE-UHFFFAOYSA-N
XLogP1.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
CID 112580372
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
CID 115936135
2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate
CID 112580316
3-hydroxypropyl 3-amino-2-nitrobenzoate
CID 67708329
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
CID 142688933
sodium;hydride;3-hydroxypropyl naphthalene-1-carboxylate
CID 174690004
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
3-amino-2-chloro-N,N-bis(2-hydroxyethyl)benzamide
CID 112575679

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-amino-2-chlorobenzoate?
The IUPAC name of 3-hydroxypropyl 3-amino-2-chlorobenzoate (CID 112580309) is 3-hydroxypropyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for 3-hydroxypropyl 3-amino-2-chlorobenzoate?
The canonical SMILES for 3-hydroxypropyl 3-amino-2-chlorobenzoate is Nc1cccc(C(=O)OCCCO)c1Cl.
What is the InChIKey of 3-hydroxypropyl 3-amino-2-chlorobenzoate?
The InChIKey is ZXYVLVUFXWWAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c11-9-7(3-1-4-8(9)12)10(14)15-6-2-5-13/h1,3-4,13H,2,5-6,12H2.
What are the key properties of 3-hydroxypropyl 3-amino-2-chlorobenzoate?
3-hydroxypropyl 3-amino-2-chlorobenzoate has a molecular weight of 229.66 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 112580309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).