5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol

C12H17BrN2O3 — CID 176824039

IUPAC5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol
SMILESCc1cc([N+](=O)[O-])c(NCCCCCO)cc1Br
InChIInChI=1S/C12H17BrN2O3/c1-9-7-12(15(17)18)11(8-10(9)13)14-5-3-2-4-6-16/h7-8,14,16H,2-6H2,1H3
InChIKeyIDAHFVBVGZVHBX-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.24
Rot. Bonds7

About 5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol

5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol (PubChem CID 176824039) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol
PubChem CID176824039
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol
SMILESCc1cc([N+](=O)[O-])c(NCCCCCO)cc1Br
InChIInChI=1S/C12H17BrN2O3/c1-9-7-12(15(17)18)11(8-10(9)13)14-5-3-2-4-6-16/h7-8,14,16H,2-6H2,1H3
InChIKeyIDAHFVBVGZVHBX-UHFFFAOYSA-N
XLogP3.24
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
6-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]hexan-1-ol
CID 107849026
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
5-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 107302588
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
4-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842603

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol?
The IUPAC name of 5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol (CID 176824039) is 5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol.
What is the SMILES notation for 5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol?
The canonical SMILES for 5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol is Cc1cc([N+](=O)[O-])c(NCCCCCO)cc1Br.
What is the InChIKey of 5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol?
The InChIKey is IDAHFVBVGZVHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-9-7-12(15(17)18)11(8-10(9)13)14-5-3-2-4-6-16/h7-8,14,16H,2-6H2,1H3.
What are the key properties of 5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol?
5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol has a molecular weight of 317.18 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-methyl-2-nitroanilino)pentan-1-ol is sourced from PubChem (CID 176824039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).