propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate

C12H16ClNO3 — CID 80712724

IUPACpropyl 2-amino-4-chloro-3-(methoxymethyl)benzoate
SMILESCCCOC(=O)c1ccc(Cl)c(COC)c1N
InChIInChI=1S/C12H16ClNO3/c1-3-6-17-12(15)8-4-5-10(13)9(7-16-2)11(8)14/h4-5H,3,6-7,14H2,1-2H3
InChIKeyHZOYGOPZAUJQSI-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.64
Rot. Bonds5

About propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate

propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate (PubChem CID 80712724) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate.

Molecular Properties

Compound Namepropyl 2-amino-4-chloro-3-(methoxymethyl)benzoate
PubChem CID80712724
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namepropyl 2-amino-4-chloro-3-(methoxymethyl)benzoate
SMILESCCCOC(=O)c1ccc(Cl)c(COC)c1N
InChIInChI=1S/C12H16ClNO3/c1-3-6-17-12(15)8-4-5-10(13)9(7-16-2)11(8)14/h4-5H,3,6-7,14H2,1-2H3
InChIKeyHZOYGOPZAUJQSI-UHFFFAOYSA-N
XLogP2.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2,5-dichlorobenzoate
CID 43389536
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
propyl 2-amino-4-chlorobenzoate
CID 28690133
propyl 2-(methoxymethyl)benzoate
CID 78862382
propyl 4-chloro-2-ethyl-3-nitrobenzoate
CID 70403115
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
propyl 2-amino-3-methyl-4-(propan-2-yloxymethyl)benzoate
CID 65435400
propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate
CID 79082161
propyl 2-bromo-4-chlorobenzoate
CID 103766992
propyl 2-amino-3-methyl-4-(trifluoromethyl)benzoate
CID 80713538

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate?
The IUPAC name of propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate (CID 80712724) is propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate.
What is the SMILES notation for propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate?
The canonical SMILES for propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate is CCCOC(=O)c1ccc(Cl)c(COC)c1N.
What is the InChIKey of propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate?
The InChIKey is HZOYGOPZAUJQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-3-6-17-12(15)8-4-5-10(13)9(7-16-2)11(8)14/h4-5H,3,6-7,14H2,1-2H3.
What are the key properties of propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate?
propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate has a molecular weight of 257.72 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate is sourced from PubChem (CID 80712724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).