2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol

C14H13BrN2O3 — CID 115603398

IUPAC2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
SMILESO=[N+]([O-])c1cc(CNCc2ccccc2O)ccc1Br
InChIInChI=1S/C14H13BrN2O3/c15-12-6-5-10(7-13(12)17(19)20)8-16-9-11-3-1-2-4-14(11)18/h1-7,16,18H,8-9H2
InChIKeyXSCIOSPAYJKMPN-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.35
Rot. Bonds5

About 2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol

2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol (PubChem CID 115603398) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
PubChem CID115603398
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
SMILESO=[N+]([O-])c1cc(CNCc2ccccc2O)ccc1Br
InChIInChI=1S/C14H13BrN2O3/c15-12-6-5-10(7-13(12)17(19)20)8-16-9-11-3-1-2-4-14(11)18/h1-7,16,18H,8-9H2
InChIKeyXSCIOSPAYJKMPN-UHFFFAOYSA-N
XLogP3.35
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 43223332
1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114587
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
1-(4-bromo-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960572
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol?
The IUPAC name of 2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol (CID 115603398) is 2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol.
What is the SMILES notation for 2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol?
The canonical SMILES for 2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol is O=[N+]([O-])c1cc(CNCc2ccccc2O)ccc1Br.
What is the InChIKey of 2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol?
The InChIKey is XSCIOSPAYJKMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c15-12-6-5-10(7-13(12)17(19)20)8-16-9-11-3-1-2-4-14(11)18/h1-7,16,18H,8-9H2.
What are the key properties of 2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol?
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol has a molecular weight of 337.17 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol is sourced from PubChem (CID 115603398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).