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

C16H16BrNO2 — CID 43730509

IUPACmethyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C16H16BrNO2/c1-11-9-13(16(19)20-2)5-8-15(11)18-10-12-3-6-14(17)7-4-12/h3-9,18H,10H2,1-2H3
InChIKeyUHIUYWQLRIYDSU-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.16
Rot. Bonds4

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

methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate (PubChem CID 43730509) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
PubChem CID43730509
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Namemethyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C16H16BrNO2/c1-11-9-13(16(19)20-2)5-8-15(11)18-10-12-3-6-14(17)7-4-12/h3-9,18H,10H2,1-2H3
InChIKeyUHIUYWQLRIYDSU-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate
CID 43730494
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
CID 62121107
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387
methyl 4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 115380055
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695
methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
methyl 4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 103569294
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate (CID 43730509) is methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate is COC(=O)c1ccc(NCc2ccc(Br)cc2)c(C)c1.
What is the InChIKey of methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate?
The InChIKey is UHIUYWQLRIYDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11-9-13(16(19)20-2)5-8-15(11)18-10-12-3-6-14(17)7-4-12/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate?
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate has a molecular weight of 334.21 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate is sourced from PubChem (CID 43730509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).