propyl 2-amino-4-chlorobenzoate

C10H12ClNO2 — CID 28690133

IUPACpropyl 2-amino-4-chlorobenzoate
SMILESCCCOC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C10H12ClNO2/c1-2-5-14-10(13)8-4-3-7(11)6-9(8)12/h3-4,6H,2,5,12H2,1H3
InChIKeyBCRRSJBSDJKVGP-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.49
Rot. Bonds3

About propyl 2-amino-4-chlorobenzoate

propyl 2-amino-4-chlorobenzoate (PubChem CID 28690133) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is propyl 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Namepropyl 2-amino-4-chlorobenzoate
PubChem CID28690133
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Namepropyl 2-amino-4-chlorobenzoate
SMILESCCCOC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C10H12ClNO2/c1-2-5-14-10(13)8-4-3-7(11)6-9(8)12/h3-4,6H,2,5,12H2,1H3
InChIKeyBCRRSJBSDJKVGP-UHFFFAOYSA-N
XLogP2.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 2,5-dichlorobenzoate
CID 43389536
ethoxymethyl 2-amino-4-chlorobenzoate
CID 65369666
propyl 2-bromo-4-chlorobenzoate
CID 103766992
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 60642858
(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 2389727
propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673392
4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
CID 113327238
[2-(butylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864446
hexyl 2-amino-5-chlorobenzoate
CID 63447328
(2-amino-4-chlorophenyl)-(4-propoxyphenyl)methanone
CID 64915974
cyclopropylmethyl 2-amino-4-chlorobenzoate
CID 28690164

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-4-chlorobenzoate?
The IUPAC name of propyl 2-amino-4-chlorobenzoate (CID 28690133) is propyl 2-amino-4-chlorobenzoate.
What is the SMILES notation for propyl 2-amino-4-chlorobenzoate?
The canonical SMILES for propyl 2-amino-4-chlorobenzoate is CCCOC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of propyl 2-amino-4-chlorobenzoate?
The InChIKey is BCRRSJBSDJKVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-2-5-14-10(13)8-4-3-7(11)6-9(8)12/h3-4,6H,2,5,12H2,1H3.
What are the key properties of propyl 2-amino-4-chlorobenzoate?
propyl 2-amino-4-chlorobenzoate has a molecular weight of 213.66 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-4-chlorobenzoate is sourced from PubChem (CID 28690133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).