[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol

C15H15BrN2O3 — CID 103269471

IUPAC[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol
SMILESCc1cc(NCc2cccc(CO)c2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-10-5-14(13(16)7-15(10)18(20)21)17-8-11-3-2-4-12(6-11)9-19/h2-7,17,19H,8-9H2,1H3
InChIKeyKBFKRRJQFQFENG-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.77
Rot. Bonds5

About [3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol

[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol (PubChem CID 103269471) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is [3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol
PubChem CID103269471
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol
SMILESCc1cc(NCc2cccc(CO)c2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O3/c1-10-5-14(13(16)7-15(10)18(20)21)17-8-11-3-2-4-12(6-11)9-19/h2-7,17,19H,8-9H2,1H3
InChIKeyKBFKRRJQFQFENG-UHFFFAOYSA-N
XLogP3.77
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.77
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

[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
4-(2-bromo-5-methyl-4-nitroanilino)-3-methylbutan-1-ol
CID 103269531
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 43780849
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
CID 103269521
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
CID 104815103
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948
2-bromo-N-(1H-imidazol-5-ylmethyl)-5-methyl-4-nitroaniline
CID 114048079
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
(2-bromo-5-methyl-4-nitrophenyl)methanol
CID 119024875

Frequently Asked Questions

What is the IUPAC name of [3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol?
The IUPAC name of [3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol (CID 103269471) is [3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol.
What is the SMILES notation for [3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol?
The canonical SMILES for [3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol is Cc1cc(NCc2cccc(CO)c2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of [3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol?
The InChIKey is KBFKRRJQFQFENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10-5-14(13(16)7-15(10)18(20)21)17-8-11-3-2-4-12(6-11)9-19/h2-7,17,19H,8-9H2,1H3.
What are the key properties of [3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol?
[3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol has a molecular weight of 351.20 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-bromo-5-methyl-4-nitroanilino)methyl]phenyl]methanol is sourced from PubChem (CID 103269471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).