2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline

C16H23BrN2O2 — CID 107084626

IUPAC2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
SMILESCC(C)CN(c1ccc([N+](=O)[O-])cc1CBr)C1CCCC1
InChIInChI=1S/C16H23BrN2O2/c1-12(2)11-18(14-5-3-4-6-14)16-8-7-15(19(20)21)9-13(16)10-17/h7-9,12,14H,3-6,10-11H2,1-2H3
InChIKeyJQBUEJFTBBCVEM-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.89
Rot. Bonds6

About 2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline

2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline (PubChem CID 107084626) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
PubChem CID107084626
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
SMILESCC(C)CN(c1ccc([N+](=O)[O-])cc1CBr)C1CCCC1
InChIInChI=1S/C16H23BrN2O2/c1-12(2)11-18(14-5-3-4-6-14)16-8-7-15(19(20)21)9-13(16)10-17/h7-9,12,14H,3-6,10-11H2,1-2H3
InChIKeyJQBUEJFTBBCVEM-UHFFFAOYSA-N
XLogP4.89
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline
CID 107080402
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
CID 102864279
N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678
2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline
CID 107084629
[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
CID 82928848
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
N-cyclohexyl-N-(2-methylpropyl)-2-nitro-4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]aniline
CID 145280080
N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171635
N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
CID 145351291
N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine
CID 107084847
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline?
The IUPAC name of 2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline (CID 107084626) is 2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline.
What is the SMILES notation for 2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline?
The canonical SMILES for 2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline is CC(C)CN(c1ccc([N+](=O)[O-])cc1CBr)C1CCCC1.
What is the InChIKey of 2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline?
The InChIKey is JQBUEJFTBBCVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12(2)11-18(14-5-3-4-6-14)16-8-7-15(19(20)21)9-13(16)10-17/h7-9,12,14H,3-6,10-11H2,1-2H3.
What are the key properties of 2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline?
2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline has a molecular weight of 355.28 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline is sourced from PubChem (CID 107084626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).