benzyl 3-amino-6-chloro-2-propylbenzoate

C17H18ClNO2 — CID 90908989

IUPACbenzyl 3-amino-6-chloro-2-propylbenzoate
SMILESCCCc1c(N)ccc(Cl)c1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18ClNO2/c1-2-6-13-15(19)10-9-14(18)16(13)17(20)21-11-12-7-4-3-5-8-12/h3-5,7-10H,2,6,11,19H2,1H3
InChIKeyWPBKIUDGMGXFLF-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.23
Rot. Bonds5

About benzyl 3-amino-6-chloro-2-propylbenzoate

benzyl 3-amino-6-chloro-2-propylbenzoate (PubChem CID 90908989) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is benzyl 3-amino-6-chloro-2-propylbenzoate.

Molecular Properties

Compound Namebenzyl 3-amino-6-chloro-2-propylbenzoate
PubChem CID90908989
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Namebenzyl 3-amino-6-chloro-2-propylbenzoate
SMILESCCCc1c(N)ccc(Cl)c1C(=O)OCc1ccccc1
InChIInChI=1S/C17H18ClNO2/c1-2-6-13-15(19)10-9-14(18)16(13)17(20)21-11-12-7-4-3-5-8-12/h3-5,7-10H,2,6,11,19H2,1H3
InChIKeyWPBKIUDGMGXFLF-UHFFFAOYSA-N
XLogP4.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.23
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

benzyl 2,6-dichloro-3-hydroxybenzoate
CID 23353668
(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
CID 63663287
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
[4-(phenylcarbamoyl)phenyl]methyl 2,6-dichlorobenzoate
CID 7723510
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
benzyl benzoate
CID 2345
3-ethyl-5-formyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 87678774
(3,4-dichlorophenyl)methyl 2,6-dichlorobenzoate
CID 2445979

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-6-chloro-2-propylbenzoate?
The IUPAC name of benzyl 3-amino-6-chloro-2-propylbenzoate (CID 90908989) is benzyl 3-amino-6-chloro-2-propylbenzoate.
What is the SMILES notation for benzyl 3-amino-6-chloro-2-propylbenzoate?
The canonical SMILES for benzyl 3-amino-6-chloro-2-propylbenzoate is CCCc1c(N)ccc(Cl)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-6-chloro-2-propylbenzoate?
The InChIKey is WPBKIUDGMGXFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-2-6-13-15(19)10-9-14(18)16(13)17(20)21-11-12-7-4-3-5-8-12/h3-5,7-10H,2,6,11,19H2,1H3.
What are the key properties of benzyl 3-amino-6-chloro-2-propylbenzoate?
benzyl 3-amino-6-chloro-2-propylbenzoate has a molecular weight of 303.79 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-6-chloro-2-propylbenzoate is sourced from PubChem (CID 90908989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).