2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline

C13H19ClN2O2 — CID 63967062

IUPAC2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
SMILESCCC(C)(C)N(C)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C13H19ClN2O2/c1-5-13(2,3)15(4)12-7-6-11(16(17)18)8-10(12)9-14/h6-8H,5,9H2,1-4H3
InChIKeyUUGZXLHFHYJWFS-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.96
Rot. Bonds5

About 2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline

2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline (PubChem CID 63967062) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
PubChem CID63967062
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
SMILESCCC(C)(C)N(C)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C13H19ClN2O2/c1-5-13(2,3)15(4)12-7-6-11(16(17)18)8-10(12)9-14/h6-8H,5,9H2,1-4H3
InChIKeyUUGZXLHFHYJWFS-UHFFFAOYSA-N
XLogP3.96
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.96
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-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
N,N-dibutyl-2-(chloromethyl)-4-nitroaniline
CID 28983405
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
CID 28964494
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91681069
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde
CID 143412707

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline?
The IUPAC name of 2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline (CID 63967062) is 2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline.
What is the SMILES notation for 2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline?
The canonical SMILES for 2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline is CCC(C)(C)N(C)c1ccc([N+](=O)[O-])cc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline?
The InChIKey is UUGZXLHFHYJWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-5-13(2,3)15(4)12-7-6-11(16(17)18)8-10(12)9-14/h6-8H,5,9H2,1-4H3.
What are the key properties of 2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline?
2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline has a molecular weight of 270.76 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline is sourced from PubChem (CID 63967062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).