4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline

C13H10Cl2N2O2 — CID 62101079

IUPAC4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1CNc1ccc(Cl)cc1
InChIInChI=1S/C13H10Cl2N2O2/c14-10-3-5-12(6-4-10)16-8-9-1-2-11(15)7-13(9)17(18)19/h1-7,16H,8H2
InChIKeyPQTHOFOGFPFXFJ-UHFFFAOYSA-N
MW297.14 g/mol
LogP4.51
Rot. Bonds4

About 4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline

4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline (PubChem CID 62101079) has the molecular formula C13H10Cl2N2O2 and a molecular weight of 297.14 g/mol. Its IUPAC name is 4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
PubChem CID62101079
Molecular FormulaC13H10Cl2N2O2
Molecular Weight297.14 g/mol
Exact Mass296.01
IUPAC Name4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1CNc1ccc(Cl)cc1
InChIInChI=1S/C13H10Cl2N2O2/c14-10-3-5-12(6-4-10)16-8-9-1-2-11(15)7-13(9)17(18)19/h1-7,16H,8H2
InChIKeyPQTHOFOGFPFXFJ-UHFFFAOYSA-N
XLogP4.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline
CID 62101406
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline
CID 62100571
N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 62102707
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine
CID 59778801
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline
CID 62100584
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
3-chloro-N-[(4-chloro-2-nitrophenyl)methyl]-2-methylaniline
CID 62102066
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline (CID 62101079) is 4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cc(Cl)ccc1CNc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline?
The InChIKey is PQTHOFOGFPFXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2/c14-10-3-5-12(6-4-10)16-8-9-1-2-11(15)7-13(9)17(18)19/h1-7,16H,8H2.
What are the key properties of 4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline?
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline has a molecular weight of 297.14 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 62101079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).