2-methylpropyl 4-amino-3,5-dichlorobenzoate

C11H13Cl2NO2 — CID 10967287

IUPAC2-methylpropyl 4-amino-3,5-dichlorobenzoate
SMILESCC(C)COC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO2/c1-6(2)5-16-11(15)7-3-8(12)10(14)9(13)4-7/h3-4,6H,5,14H2,1-2H3
InChIKeyQUBNMHKKMMAICK-UHFFFAOYSA-N
MW262.14 g/mol
LogP3.39
Rot. Bonds3

About 2-methylpropyl 4-amino-3,5-dichlorobenzoate

2-methylpropyl 4-amino-3,5-dichlorobenzoate (PubChem CID 10967287) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is 2-methylpropyl 4-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name2-methylpropyl 4-amino-3,5-dichlorobenzoate
PubChem CID10967287
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name2-methylpropyl 4-amino-3,5-dichlorobenzoate
SMILESCC(C)COC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO2/c1-6(2)5-16-11(15)7-3-8(12)10(14)9(13)4-7/h3-4,6H,5,14H2,1-2H3
InChIKeyQUBNMHKKMMAICK-UHFFFAOYSA-N
XLogP3.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 53.39
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

2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
CID 82830079
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060
2-ethoxyethyl 4-amino-3,5-dichlorobenzoate
CID 82706147
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
2-methylpropyl 3-bromo-4-chloro-5-hydroxybenzoate
CID 156881818
2-methylpropyl 4-aminobenzoate
CID 23616374
2-[(2-methylpropan-2-yl)oxy]ethyl 4-amino-3,5-dichlorobenzoate
CID 112706585
2-methylpropyl 2-chloro-4-hydroxybenzoate
CID 154400611
4-amino-3,5-dichloro-N-[3-(2-methylpropoxy)propyl]benzamide
CID 82787820
2-methylpropyl 3-aminobenzoate
CID 15914844
2-methylpropyl 3,5-diethoxybenzoate
CID 139818503

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-amino-3,5-dichlorobenzoate?
The IUPAC name of 2-methylpropyl 4-amino-3,5-dichlorobenzoate (CID 10967287) is 2-methylpropyl 4-amino-3,5-dichlorobenzoate.
What is the SMILES notation for 2-methylpropyl 4-amino-3,5-dichlorobenzoate?
The canonical SMILES for 2-methylpropyl 4-amino-3,5-dichlorobenzoate is CC(C)COC(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 2-methylpropyl 4-amino-3,5-dichlorobenzoate?
The InChIKey is QUBNMHKKMMAICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-6(2)5-16-11(15)7-3-8(12)10(14)9(13)4-7/h3-4,6H,5,14H2,1-2H3.
What are the key properties of 2-methylpropyl 4-amino-3,5-dichlorobenzoate?
2-methylpropyl 4-amino-3,5-dichlorobenzoate has a molecular weight of 262.14 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 10967287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).