5-hydroxypentyl 3-amino-4-chlorobenzoate

C12H16ClNO3 — CID 55053199

IUPAC5-hydroxypentyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCCCCO)ccc1Cl
InChIInChI=1S/C12H16ClNO3/c13-10-5-4-9(8-11(10)14)12(16)17-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2
InChIKeyQTYVKHNMCKEFJV-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.24
Rot. Bonds6

About 5-hydroxypentyl 3-amino-4-chlorobenzoate

5-hydroxypentyl 3-amino-4-chlorobenzoate (PubChem CID 55053199) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-hydroxypentyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name5-hydroxypentyl 3-amino-4-chlorobenzoate
PubChem CID55053199
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name5-hydroxypentyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCCCCO)ccc1Cl
InChIInChI=1S/C12H16ClNO3/c13-10-5-4-9(8-11(10)14)12(16)17-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2
InChIKeyQTYVKHNMCKEFJV-UHFFFAOYSA-N
XLogP2.24
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.24
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

6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165
(3-dodecoxy-3-oxopropyl) 3-amino-4-chlorobenzoate
CID 22908181
5-hydroxypentyl 4-amino-3-fluorobenzoate
CID 55103413
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
heptyl 3,4-dichlorobenzoate
CID 122397829
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
2-cyclobutylethyl 3-amino-4-chlorobenzoate
CID 106202993
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate
CID 61490517

Frequently Asked Questions

What is the IUPAC name of 5-hydroxypentyl 3-amino-4-chlorobenzoate?
The IUPAC name of 5-hydroxypentyl 3-amino-4-chlorobenzoate (CID 55053199) is 5-hydroxypentyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for 5-hydroxypentyl 3-amino-4-chlorobenzoate?
The canonical SMILES for 5-hydroxypentyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCCCCCO)ccc1Cl.
What is the InChIKey of 5-hydroxypentyl 3-amino-4-chlorobenzoate?
The InChIKey is QTYVKHNMCKEFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c13-10-5-4-9(8-11(10)14)12(16)17-7-3-1-2-6-15/h4-5,8,15H,1-3,6-7,14H2.
What are the key properties of 5-hydroxypentyl 3-amino-4-chlorobenzoate?
5-hydroxypentyl 3-amino-4-chlorobenzoate has a molecular weight of 257.72 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxypentyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 55053199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).