ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate

C15H23ClN2O2 — CID 107195614

IUPACethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
SMILESCCCCC(C)Nc1c(Cl)cc(N)cc1C(=O)OCC
InChIInChI=1S/C15H23ClN2O2/c1-4-6-7-10(3)18-14-12(15(19)20-5-2)8-11(17)9-13(14)16/h8-10,18H,4-7,17H2,1-3H3
InChIKeyQMPQNOWSEIZEKM-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.09
Rot. Bonds7

About ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate

ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate (PubChem CID 107195614) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
PubChem CID107195614
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Nameethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate
SMILESCCCCC(C)Nc1c(Cl)cc(N)cc1C(=O)OCC
InChIInChI=1S/C15H23ClN2O2/c1-4-6-7-10(3)18-14-12(15(19)20-5-2)8-11(17)9-13(14)16/h8-10,18H,4-7,17H2,1-3H3
InChIKeyQMPQNOWSEIZEKM-UHFFFAOYSA-N
XLogP4.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-[(4-amino-4-oxobutan-2-yl)amino]-3-chlorobenzoate
CID 107196790
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
CID 106028412
methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate
CID 107196839
ethyl 3-amino-2-(hexan-2-ylamino)benzoate
CID 112578770
5-amino-3-chloro-2-(octan-4-ylamino)benzoic acid
CID 106028465
5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzamide
CID 107196840
ethyl 5-amino-3-chloro-2-(4,4,4-trifluorobutylamino)benzoate
CID 107196441
ethyl 5-amino-3-chloro-2-[(4-methylcyclohexyl)amino]benzoate
CID 107193471
ethyl 2-(hexan-2-ylamino)benzoate
CID 43774647
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
5-amino-3-chloro-2-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 107195173

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate (CID 107195614) is ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate is CCCCC(C)Nc1c(Cl)cc(N)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate?
The InChIKey is QMPQNOWSEIZEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-4-6-7-10(3)18-14-12(15(19)20-5-2)8-11(17)9-13(14)16/h8-10,18H,4-7,17H2,1-3H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate?
ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate has a molecular weight of 298.81 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(hexan-2-ylamino)benzoate is sourced from PubChem (CID 107195614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).