3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline

C14H13ClN2O2 — CID 114057815

IUPAC3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline
SMILESCN(c1ccccc1)c1ccc([N+](=O)[O-])c(CCl)c1
InChIInChI=1S/C14H13ClN2O2/c1-16(12-5-3-2-4-6-12)13-7-8-14(17(18)19)11(9-13)10-15/h2-9H,10H2,1H3
InChIKeyVEXOHEJGKNXHIA-UHFFFAOYSA-N
MW276.72 g/mol
LogP4.10
Rot. Bonds4

About 3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline

3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline (PubChem CID 114057815) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline
PubChem CID114057815
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline
SMILESCN(c1ccccc1)c1ccc([N+](=O)[O-])c(CCl)c1
InChIInChI=1S/C14H13ClN2O2/c1-16(12-5-3-2-4-6-12)13-7-8-14(17(18)19)11(9-13)10-15/h2-9H,10H2,1H3
InChIKeyVEXOHEJGKNXHIA-UHFFFAOYSA-N
XLogP4.10
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 54.10
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

N-methyl-4-nitro-N-phenylaniline
CID 11287619
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile
CID 114057853
3-(chloromethyl)-4-nitrophenol
CID 15065078
2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene
CID 114057920
dichlorozinc;hydrogen sulfate;bis(4-(N-methylanilino)-2-nitrobenzenediazonium)
CID 134930239
N-chloro-3,4-dinitro-N-phenylaniline
CID 174733567
methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate
CID 134129743
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile
CID 114057855
5-(N,3-dimethylanilino)-2-nitrobenzonitrile
CID 115501146
2-[3-(chloromethyl)-4-nitrophenyl]benzaldehyde
CID 88507097

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline?
The IUPAC name of 3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline (CID 114057815) is 3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline.
What is the SMILES notation for 3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline?
The canonical SMILES for 3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline is CN(c1ccccc1)c1ccc([N+](=O)[O-])c(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline?
The InChIKey is VEXOHEJGKNXHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-16(12-5-3-2-4-6-12)13-7-8-14(17(18)19)11(9-13)10-15/h2-9H,10H2,1H3.
What are the key properties of 3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline?
3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline has a molecular weight of 276.72 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline is sourced from PubChem (CID 114057815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).