methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate

C16H17BrN2O2 — CID 115876107

IUPACmethyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NCc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C16H17BrN2O2/c1-11-6-7-12(8-15(11)17)10-18-13-4-3-5-14(9-13)19-16(20)21-2/h3-9,18H,10H2,1-2H3,(H,19,20)
InChIKeyWDQXTYMCQOJKHK-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.55
Rot. Bonds4

About methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate

methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate (PubChem CID 115876107) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate
PubChem CID115876107
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Namemethyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NCc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C16H17BrN2O2/c1-11-6-7-12(8-15(11)17)10-18-13-4-3-5-14(9-13)19-16(20)21-2/h3-9,18H,10H2,1-2H3,(H,19,20)
InChIKeyWDQXTYMCQOJKHK-UHFFFAOYSA-N
XLogP4.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(3-bromo-4-methylphenyl)methylamino]phenoxy]acetamide
CID 115876092
methyl N-[3-(pyrimidin-5-ylmethylamino)phenyl]carbamate
CID 55109608
N-[3-[(4-bromo-3-methylphenyl)methylamino]phenyl]propanamide
CID 66473184
N-[4-[(3-bromo-4-methylphenyl)methylamino]-2-methylphenyl]acetamide
CID 115876095
methyl N-[3-[(2-bromo-5-fluorophenyl)methylamino]phenyl]carbamate
CID 103866126
methyl N-[3-[(4-chloro-2-methylphenyl)methylamino]phenyl]carbamate
CID 104854030
3-[(3-bromo-4-methylanilino)methyl]benzamide
CID 55201932
N-[3-[(3-bromo-4-methylphenyl)methylamino]-4-methylphenyl]acetamide
CID 115876077
3-[(3-bromo-4-methylphenyl)methylamino]-N-methylbenzenesulfonamide
CID 105401205
methyl N-[3-[(5-bromo-2-chlorophenyl)methylamino]phenyl]carbamate
CID 103697060
N-[3-[(3-bromophenyl)methylamino]phenyl]-2-methoxyacetamide
CID 43713051
tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate
CID 112748949

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate (CID 115876107) is methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate is COC(=O)Nc1cccc(NCc2ccc(C)c(Br)c2)c1.
What is the InChIKey of methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate?
The InChIKey is WDQXTYMCQOJKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11-6-7-12(8-15(11)17)10-18-13-4-3-5-14(9-13)19-16(20)21-2/h3-9,18H,10H2,1-2H3,(H,19,20).
What are the key properties of methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate?
methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate has a molecular weight of 349.23 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate is sourced from PubChem (CID 115876107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).