methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate

C17H18ClNO2 — CID 43778963

IUPACmethyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NC(C)c2cccc(C)c2)ccc1Cl
InChIInChI=1S/C17H18ClNO2/c1-11-5-4-6-13(9-11)12(2)19-14-7-8-16(18)15(10-14)17(20)21-3/h4-10,12,19H,1-3H3
InChIKeyCFTDNKJRNHCSDT-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.61
Rot. Bonds4

About methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate

methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate (PubChem CID 43778963) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
PubChem CID43778963
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(NC(C)c2cccc(C)c2)ccc1Cl
InChIInChI=1S/C17H18ClNO2/c1-11-5-4-6-13(9-11)12(2)19-14-7-8-16(18)15(10-14)17(20)21-3/h4-10,12,19H,1-3H3
InChIKeyCFTDNKJRNHCSDT-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
CID 43778955
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
methyl 2-chloro-5-[1-(5-methylfuran-2-yl)ethylamino]benzoate
CID 43672750
methyl 4-fluoro-2-[1-(3-methylphenyl)ethylamino]benzoate
CID 43789020
methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate
CID 43715457
methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
CID 43672639
2-chloro-5-[1-(3-fluorophenyl)ethylamino]-N-methylbenzamide
CID 60935297
methyl 2-chloro-5-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65192423
2-chloro-4-[1-(3-methoxyphenyl)ethylamino]benzamide
CID 43736525
methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993310
methyl 2-chloro-5-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215286
3,4-dichloro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43108106

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate (CID 43778963) is methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate is COC(=O)c1cc(NC(C)c2cccc(C)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate?
The InChIKey is CFTDNKJRNHCSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-11-5-4-6-13(9-11)12(2)19-14-7-8-16(18)15(10-14)17(20)21-3/h4-10,12,19H,1-3H3.
What are the key properties of methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate?
methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate has a molecular weight of 303.79 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate is sourced from PubChem (CID 43778963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).