methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate

C17H18ClNO2 — CID 44570941

IUPACmethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(N(C)Cc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C17H18ClNO2/c1-12-9-14(17(20)21-3)7-8-16(12)19(2)11-13-5-4-6-15(18)10-13/h4-10H,11H2,1-3H3
InChIKeyOEZUZIXKESWSQD-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.07
Rot. Bonds4

About methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate

methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate (PubChem CID 44570941) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate
PubChem CID44570941
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Namemethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(N(C)Cc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C17H18ClNO2/c1-12-9-14(17(20)21-3)7-8-16(12)19(2)11-13-5-4-6-15(18)10-13/h4-10H,11H2,1-3H3
InChIKeyOEZUZIXKESWSQD-UHFFFAOYSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(diethylamino)benzoate
CID 82517
Methyl 4-(diethylamino)benzoate
CID 5086469
Benzyl 4-(dimethylamino)benzoate
CID 803407
2-(Dimethylamino)ethyl 3-chloro-4-(octylamino)benzoate
CID 57400889
Ethyl 4-(3-chlorobenzamido)benzoate
CID 307389
Methyl 4-(piperidin-1-yl)benzoate
CID 15154253
Ethyl 4-((4-chlorobenzoyl)amino)benzoate
CID 180788
4-Acetamidobenzoic acid (2-chlorophenyl)methyl ester
CID 894589
4-Chlorobenzyl 4-(acetylamino)benzoate
CID 902754
2-Chlorobenzyl 4-(propionylamino)benzoate
CID 902800
Methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 2362845
4-[[2-[4-(4-Chlorophenyl)-1-piperazinyl]-1-oxoethyl]amino]benzoic acid methyl ester
CID 3241786

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate (CID 44570941) is methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate is COC(=O)c1ccc(N(C)Cc2cccc(Cl)c2)c(C)c1.
What is the InChIKey of methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate?
The InChIKey is OEZUZIXKESWSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12-9-14(17(20)21-3)7-8-16(12)19(2)11-13-5-4-6-15(18)10-13/h4-10H,11H2,1-3H3.
What are the key properties of methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate?
methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate has a molecular weight of 303.79 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chlorophenyl)methyl-methylamino]-3-methylbenzoate is sourced from PubChem (CID 44570941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).