2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol

C14H13BrN2O3 — CID 63047287

IUPAC2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
SMILESCc1cc(NCc2ccc(O)c(Br)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3/c1-9-6-11(3-4-13(9)17(19)20)16-8-10-2-5-14(18)12(15)7-10/h2-7,16,18H,8H2,1H3
InChIKeyJCVKXACPIRRYMH-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.98
Rot. Bonds4

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

2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol (PubChem CID 63047287) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
PubChem CID63047287
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
SMILESCc1cc(NCc2ccc(O)c(Br)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3/c1-9-6-11(3-4-13(9)17(19)20)16-8-10-2-5-14(18)12(15)7-10/h2-7,16,18H,8H2,1H3
InChIKeyJCVKXACPIRRYMH-UHFFFAOYSA-N
XLogP3.98
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
2-bromo-4-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115715963
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
2-bromo-4-[(4-methylanilino)methyl]phenol
CID 55025634
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline
CID 105401310
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
CID 64794278
6-methyl-2-[(3-methyl-4-nitroanilino)methyl]pyridin-3-ol
CID 79150682
N-[(4,5-dibromofuran-2-yl)methyl]-3-methyl-4-nitroaniline
CID 55032311

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol (CID 63047287) is 2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol is Cc1cc(NCc2ccc(O)c(Br)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol?
The InChIKey is JCVKXACPIRRYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-6-11(3-4-13(9)17(19)20)16-8-10-2-5-14(18)12(15)7-10/h2-7,16,18H,8H2,1H3.
What are the key properties of 2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol?
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol has a molecular weight of 337.17 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol is sourced from PubChem (CID 63047287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).