methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate

C15H15BrN2O3 — CID 61391356

IUPACmethyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NCc2cccc(Br)c2O)cc1
InChIInChI=1S/C15H15BrN2O3/c1-21-15(20)18-12-7-5-11(6-8-12)17-9-10-3-2-4-13(16)14(10)19/h2-8,17,19H,9H2,1H3,(H,18,20)
InChIKeySIXAFYMCBWSEIK-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.95
Rot. Bonds4

About methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate

methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate (PubChem CID 61391356) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate
PubChem CID61391356
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Namemethyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NCc2cccc(Br)c2O)cc1
InChIInChI=1S/C15H15BrN2O3/c1-21-15(20)18-12-7-5-11(6-8-12)17-9-10-3-2-4-13(16)14(10)19/h2-8,17,19H,9H2,1H3,(H,18,20)
InChIKeySIXAFYMCBWSEIK-UHFFFAOYSA-N
XLogP3.95
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[(2-bromophenyl)methylamino]phenyl]carbamate
CID 43730286
2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol
CID 61391221
methyl N-[4-[(2,3-dimethylphenyl)methylamino]phenyl]carbamate
CID 60981212
methyl N-[4-[(2-methylphenyl)methylamino]phenyl]carbamate
CID 43730235
N-[3-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]acetamide
CID 61390209
methyl N-[4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 43730341
2-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenoxy]acetamide
CID 61390811
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
2-bromo-6-[[4-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 61390864
ethyl N-[4-[(2-hydroxyphenyl)methylamino]phenyl]carbamate
CID 43703912
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835
2-bromo-6-[(3,5-difluoroanilino)methyl]phenol
CID 61389992

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate (CID 61391356) is methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate is COC(=O)Nc1ccc(NCc2cccc(Br)c2O)cc1.
What is the InChIKey of methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate?
The InChIKey is SIXAFYMCBWSEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-15(20)18-12-7-5-11(6-8-12)17-9-10-3-2-4-13(16)14(10)19/h2-8,17,19H,9H2,1H3,(H,18,20).
What are the key properties of methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate?
methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate has a molecular weight of 351.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate is sourced from PubChem (CID 61391356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).