6-hydroxyhexyl 4-amino-3-chlorobenzoate

C13H18ClNO3 — CID 103925165

IUPAC6-hydroxyhexyl 4-amino-3-chlorobenzoate
SMILESNc1ccc(C(=O)OCCCCCCO)cc1Cl
InChIInChI=1S/C13H18ClNO3/c14-11-9-10(5-6-12(11)15)13(17)18-8-4-2-1-3-7-16/h5-6,9,16H,1-4,7-8,15H2
InChIKeyUZKHTOZDAOZCAT-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.63
Rot. Bonds7

About 6-hydroxyhexyl 4-amino-3-chlorobenzoate

6-hydroxyhexyl 4-amino-3-chlorobenzoate (PubChem CID 103925165) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 6-hydroxyhexyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name6-hydroxyhexyl 4-amino-3-chlorobenzoate
PubChem CID103925165
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name6-hydroxyhexyl 4-amino-3-chlorobenzoate
SMILESNc1ccc(C(=O)OCCCCCCO)cc1Cl
InChIInChI=1S/C13H18ClNO3/c14-11-9-10(5-6-12(11)15)13(17)18-8-4-2-1-3-7-16/h5-6,9,16H,1-4,7-8,15H2
InChIKeyUZKHTOZDAOZCAT-UHFFFAOYSA-N
XLogP2.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.63
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

5-hydroxypentyl 3-amino-4-chlorobenzoate
CID 55053199
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
5-hydroxypentyl 4-amino-3-fluorobenzoate
CID 55103413
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
3-cyanopropyl 4-amino-3-chlorobenzoate
CID 78998261
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
CID 82786860
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 4-amino-3-chlorobenzoate?
The IUPAC name of 6-hydroxyhexyl 4-amino-3-chlorobenzoate (CID 103925165) is 6-hydroxyhexyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for 6-hydroxyhexyl 4-amino-3-chlorobenzoate?
The canonical SMILES for 6-hydroxyhexyl 4-amino-3-chlorobenzoate is Nc1ccc(C(=O)OCCCCCCO)cc1Cl.
What is the InChIKey of 6-hydroxyhexyl 4-amino-3-chlorobenzoate?
The InChIKey is UZKHTOZDAOZCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c14-11-9-10(5-6-12(11)15)13(17)18-8-4-2-1-3-7-16/h5-6,9,16H,1-4,7-8,15H2.
What are the key properties of 6-hydroxyhexyl 4-amino-3-chlorobenzoate?
6-hydroxyhexyl 4-amino-3-chlorobenzoate has a molecular weight of 271.74 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 4-amino-3-chlorobenzoate is sourced from PubChem (CID 103925165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).