hexyl 2-amino-5-chlorobenzoate

C13H18ClNO2 — CID 63447328

IUPAChexyl 2-amino-5-chlorobenzoate
SMILESCCCCCCOC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H18ClNO2/c1-2-3-4-5-8-17-13(16)11-9-10(14)6-7-12(11)15/h6-7,9H,2-5,8,15H2,1H3
InChIKeyVEPWYANMKWQJFS-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.66
Rot. Bonds6

About hexyl 2-amino-5-chlorobenzoate

hexyl 2-amino-5-chlorobenzoate (PubChem CID 63447328) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is hexyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Namehexyl 2-amino-5-chlorobenzoate
PubChem CID63447328
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namehexyl 2-amino-5-chlorobenzoate
SMILESCCCCCCOC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H18ClNO2/c1-2-3-4-5-8-17-13(16)11-9-10(14)6-7-12(11)15/h6-7,9H,2-5,8,15H2,1H3
InChIKeyVEPWYANMKWQJFS-UHFFFAOYSA-N
XLogP3.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

hexadecyl 2,5-dichlorobenzoate
CID 100931505
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
decyl 2-amino-5-methylbenzoate
CID 65455832
hexyl 2-amino-5-fluorobenzoate
CID 63447240
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
dodecyl 2-aminobenzoate
CID 5095316
hexyl 2-amino-5-(4-aminoanilino)benzoate
CID 142593390
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
propyl 2-amino-4-chlorobenzoate
CID 28690133
2-O-[(2,4-dichlorophenyl)methyl] 1-O-nonyl benzene-1,2-dicarboxylate
CID 91720374
2-O-(2,5-dichlorophenyl) 1-O-heptyl benzene-1,2-dicarboxylate
CID 91719711

Frequently Asked Questions

What is the IUPAC name of hexyl 2-amino-5-chlorobenzoate?
The IUPAC name of hexyl 2-amino-5-chlorobenzoate (CID 63447328) is hexyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for hexyl 2-amino-5-chlorobenzoate?
The canonical SMILES for hexyl 2-amino-5-chlorobenzoate is CCCCCCOC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of hexyl 2-amino-5-chlorobenzoate?
The InChIKey is VEPWYANMKWQJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-2-3-4-5-8-17-13(16)11-9-10(14)6-7-12(11)15/h6-7,9H,2-5,8,15H2,1H3.
What are the key properties of hexyl 2-amino-5-chlorobenzoate?
hexyl 2-amino-5-chlorobenzoate has a molecular weight of 255.75 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 63447328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).