2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline

C13H17BrN2O2 — CID 107080402

IUPAC2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline
SMILESCC(C1CC1)N(C)c1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C13H17BrN2O2/c1-9(10-3-4-10)15(2)13-6-5-12(16(17)18)7-11(13)8-14/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyWJTVIXFDVJWZOM-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.72
Rot. Bonds5

About 2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline

2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline (PubChem CID 107080402) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline
PubChem CID107080402
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline
SMILESCC(C1CC1)N(C)c1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C13H17BrN2O2/c1-9(10-3-4-10)15(2)13-6-5-12(16(17)18)7-11(13)8-14/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyWJTVIXFDVJWZOM-UHFFFAOYSA-N
XLogP3.72
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.72
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-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
CID 107084626
N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine
CID 107084847
2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline
CID 107082535
4-(chloromethyl)-N-(1-cyclopropylethyl)-N-methyl-2-nitroaniline
CID 43569382
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-(bromomethyl)-N-(4-fluorophenyl)-N-methyl-4-nitroaniline
CID 107082463
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
4-(bromomethyl)-N-(1-cyclopropylethyl)-N,2-dimethylaniline
CID 107080392
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
2-(bromomethyl)-N-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 107084159
N-(1-cyclopropylethyl)-2-hydrazinyl-N-methyl-5-nitrobenzenesulfonamide
CID 43569509

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline?
The IUPAC name of 2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline (CID 107080402) is 2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline?
The canonical SMILES for 2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline is CC(C1CC1)N(C)c1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline?
The InChIKey is WJTVIXFDVJWZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9(10-3-4-10)15(2)13-6-5-12(16(17)18)7-11(13)8-14/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline?
2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline has a molecular weight of 313.20 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-(1-cyclopropylethyl)-N-methyl-4-nitroaniline is sourced from PubChem (CID 107080402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).