tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate

C19H23BrN2O3 — CID 112748949

IUPACtert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate
SMILESCOc1ccc(CNc2cccc(NC(=O)OC(C)(C)C)c2)c(Br)c1
InChIInChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(23)22-15-7-5-6-14(10-15)21-12-13-8-9-16(24-4)11-17(13)20/h5-11,21H,12H2,1-4H3,(H,22,23)
InChIKeyYNMRHSBNOTZBQD-UHFFFAOYSA-N
MW407.31 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate

tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate (PubChem CID 112748949) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate
PubChem CID112748949
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Nametert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate
SMILESCOc1ccc(CNc2cccc(NC(=O)OC(C)(C)C)c2)c(Br)c1
InChIInChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(23)22-15-7-5-6-14(10-15)21-12-13-8-9-16(24-4)11-17(13)20/h5-11,21H,12H2,1-4H3,(H,22,23)
InChIKeyYNMRHSBNOTZBQD-UHFFFAOYSA-N
XLogP5.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-bromo-4-[(3-methoxyanilino)methyl]benzoate
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tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
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methyl N-[3-[(2-bromo-5-fluorophenyl)methylamino]phenyl]carbamate
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methyl N-[3-[(5-bromo-2-chlorophenyl)methylamino]phenyl]carbamate
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5-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
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methyl N-[3-[(4-chloro-2-methylphenyl)methylamino]phenyl]carbamate
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2-[(3-bromoanilino)methyl]-5-methoxyphenol
CID 61267663
tert-butyl N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 107240037
methyl N-[3-[(3-bromo-4-methylphenyl)methylamino]phenyl]carbamate
CID 115876107

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate (CID 112748949) is tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate is COc1ccc(CNc2cccc(NC(=O)OC(C)(C)C)c2)c(Br)c1.
What is the InChIKey of tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate?
The InChIKey is YNMRHSBNOTZBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-19(2,3)25-18(23)22-15-7-5-6-14(10-15)21-12-13-8-9-16(24-4)11-17(13)20/h5-11,21H,12H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate?
tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate has a molecular weight of 407.31 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-bromo-4-methoxyphenyl)methylamino]phenyl]carbamate is sourced from PubChem (CID 112748949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).