3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine

C13H12ClN3O2 — CID 80765251

IUPAC3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
SMILESNc1cc(NCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN3O2/c14-10-3-1-9(2-4-10)8-16-12-5-11(15)6-13(7-12)17(18)19/h1-7,16H,8,15H2
InChIKeyDTFLBQZQRMUJFO-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.44
Rot. Bonds4

About 3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine

3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine (PubChem CID 80765251) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
PubChem CID80765251
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
SMILESNc1cc(NCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12ClN3O2/c14-10-3-1-9(2-4-10)8-16-12-5-11(15)6-13(7-12)17(18)19/h1-7,16H,8,15H2
InChIKeyDTFLBQZQRMUJFO-UHFFFAOYSA-N
XLogP3.44
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
CID 29271564
N-benzyl-3-chloro-5-nitroaniline
CID 125116180
3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
CID 80806665
N-[2-(4-chlorophenyl)ethyl]-3-hydrazinyl-5-nitroaniline
CID 80899206
N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine (CID 80765251) is 3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine is Nc1cc(NCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is DTFLBQZQRMUJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-10-3-1-9(2-4-10)8-16-12-5-11(15)6-13(7-12)17(18)19/h1-7,16H,8,15H2.
What are the key properties of 3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine?
3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 277.71 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80765251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).