3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline

C13H10Cl2N2O2 — CID 29271564

IUPAC3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C13H10Cl2N2O2/c14-10-5-11(15)7-12(6-10)16-8-9-1-3-13(4-2-9)17(18)19/h1-7,16H,8H2
InChIKeyUUMPQTYWHXSCCF-UHFFFAOYSA-N
MW297.14 g/mol
LogP4.51
Rot. Bonds4

About 3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline

3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 29271564) has the molecular formula C13H10Cl2N2O2 and a molecular weight of 297.14 g/mol. Its IUPAC name is 3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
PubChem CID29271564
Molecular FormulaC13H10Cl2N2O2
Molecular Weight297.14 g/mol
Exact Mass296.01
IUPAC Name3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C13H10Cl2N2O2/c14-10-5-11(15)7-12(6-10)16-8-9-1-3-13(4-2-9)17(18)19/h1-7,16H,8H2
InChIKeyUUMPQTYWHXSCCF-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

N-benzyl-3-chloro-5-nitroaniline
CID 125116180
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80765251
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of 3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline (CID 29271564) is 3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is UUMPQTYWHXSCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2/c14-10-5-11(15)7-12(6-10)16-8-9-1-3-13(4-2-9)17(18)19/h1-7,16H,8H2.
What are the key properties of 3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline?
3,5-dichloro-N-[(4-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 3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 29271564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).