2-(chloromethyl)-N,N-diethyl-4-nitroaniline

C11H15ClN2O2 — CID 28964274

IUPAC2-(chloromethyl)-N,N-diethyl-4-nitroaniline
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C11H15ClN2O2/c1-3-13(4-2)11-6-5-10(14(15)16)7-9(11)8-12/h5-7H,3-4,8H2,1-2H3
InChIKeyHWVRMPPUWVLVAY-UHFFFAOYSA-N
MW242.71 g/mol
LogP3.18
Rot. Bonds5

About 2-(chloromethyl)-N,N-diethyl-4-nitroaniline

2-(chloromethyl)-N,N-diethyl-4-nitroaniline (PubChem CID 28964274) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 2-(chloromethyl)-N,N-diethyl-4-nitroaniline.

Molecular Properties

Compound Name2-(chloromethyl)-N,N-diethyl-4-nitroaniline
PubChem CID28964274
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name2-(chloromethyl)-N,N-diethyl-4-nitroaniline
SMILESCCN(CC)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C11H15ClN2O2/c1-3-13(4-2)11-6-5-10(14(15)16)7-9(11)8-12/h5-7H,3-4,8H2,1-2H3
InChIKeyHWVRMPPUWVLVAY-UHFFFAOYSA-N
XLogP3.18
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
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

N,N-dibutyl-2-(chloromethyl)-4-nitroaniline
CID 28983405
2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 63967062
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 60891005
[2-[butyl(ethyl)amino]-5-nitrophenyl]methanol
CID 28963508
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458
[2-[ethyl(2-methylbutyl)amino]-5-nitrophenyl]methanol
CID 79477661
(NZ)-N-[[2-(diethylamino)-5-nitrophenyl]methylidene]hydroxylamine
CID 126012263
2-(diethylamino)-N-hydroxy-5-nitrobenzamide
CID 91678196
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
CID 28964494

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N,N-diethyl-4-nitroaniline?
The IUPAC name of 2-(chloromethyl)-N,N-diethyl-4-nitroaniline (CID 28964274) is 2-(chloromethyl)-N,N-diethyl-4-nitroaniline.
What is the SMILES notation for 2-(chloromethyl)-N,N-diethyl-4-nitroaniline?
The canonical SMILES for 2-(chloromethyl)-N,N-diethyl-4-nitroaniline is CCN(CC)c1ccc([N+](=O)[O-])cc1CCl.
What is the InChIKey of 2-(chloromethyl)-N,N-diethyl-4-nitroaniline?
The InChIKey is HWVRMPPUWVLVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-3-13(4-2)11-6-5-10(14(15)16)7-9(11)8-12/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N,N-diethyl-4-nitroaniline?
2-(chloromethyl)-N,N-diethyl-4-nitroaniline has a molecular weight of 242.71 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,N-diethyl-4-nitroaniline is sourced from PubChem (CID 28964274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).