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

C14H19BrN2O3 — CID 106362293

IUPAC[2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol
SMILESCc1cc(NC2CCCCC2CO)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3/c1-9-6-13(11(15)7-14(9)17(19)20)16-12-5-3-2-4-10(12)8-18/h6-7,10,12,16,18H,2-5,8H2,1H3
InChIKeyDGRIEOLSNTXTCT-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.63
Rot. Bonds4

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

[2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol (PubChem CID 106362293) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol.

Molecular Properties

Compound Name[2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol
PubChem CID106362293
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol
SMILESCc1cc(NC2CCCCC2CO)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3/c1-9-6-13(11(15)7-14(9)17(19)20)16-12-5-3-2-4-10(12)8-18/h6-7,10,12,16,18H,2-5,8H2,1H3
InChIKeyDGRIEOLSNTXTCT-UHFFFAOYSA-N
XLogP3.63
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.63
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

[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
CID 106362304
[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
[2-(4,5-dimethoxy-2-nitroanilino)cyclopentyl]methanol
CID 106361972
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784
4-[[2-(hydroxymethyl)cyclopentyl]amino]-3-nitrobenzamide
CID 103703671
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
N-[2-(aminomethyl)cyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103594201
[2-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclopentyl]methanol
CID 106362049
2-(2-bromo-5-methyl-4-nitroanilino)propane-1,3-diol
CID 103269521
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
2-[2-(4-methyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496300
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol?
The IUPAC name of [2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol (CID 106362293) is [2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol.
What is the SMILES notation for [2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol?
The canonical SMILES for [2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol is Cc1cc(NC2CCCCC2CO)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol?
The InChIKey is DGRIEOLSNTXTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-9-6-13(11(15)7-14(9)17(19)20)16-12-5-3-2-4-10(12)8-18/h6-7,10,12,16,18H,2-5,8H2,1H3.
What are the key properties of [2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol?
[2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol has a molecular weight of 343.22 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol is sourced from PubChem (CID 106362293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).