2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline

C12H15ClN2O2 — CID 54884261

IUPAC2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
SMILESCN(CC1CC1)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C12H15ClN2O2/c1-14(8-9-2-3-9)12-5-4-11(15(16)17)6-10(12)7-13/h4-6,9H,2-3,7-8H2,1H3
InChIKeyHFWYOZSZRHLNPV-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.18
Rot. Bonds5

About 2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline

2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline (PubChem CID 54884261) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
PubChem CID54884261
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
SMILESCN(CC1CC1)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C12H15ClN2O2/c1-14(8-9-2-3-9)12-5-4-11(15(16)17)6-10(12)7-13/h4-6,9H,2-3,7-8H2,1H3
InChIKeyHFWYOZSZRHLNPV-UHFFFAOYSA-N
XLogP3.18
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 63967062
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
CID 28964494
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024
N,N-dibutyl-2-(chloromethyl)-4-nitroaniline
CID 28983405
[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
CID 61431805
2-[cyclobutylmethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76950933
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283693

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline?
The IUPAC name of 2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline (CID 54884261) is 2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline.
What is the SMILES notation for 2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline?
The canonical SMILES for 2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline is CN(CC1CC1)c1ccc([N+](=O)[O-])cc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline?
The InChIKey is HFWYOZSZRHLNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-14(8-9-2-3-9)12-5-4-11(15(16)17)6-10(12)7-13/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline?
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline has a molecular weight of 254.72 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline is sourced from PubChem (CID 54884261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).