N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline

C14H13ClN2O3 — CID 71710682

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13ClN2O3/c1-20-12-5-3-11(4-6-12)16-9-10-2-7-13(15)14(8-10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyOCDRHYJGXZQBDH-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.87
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline

N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline (PubChem CID 71710682) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
PubChem CID71710682
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13ClN2O3/c1-20-12-5-3-11(4-6-12)16-9-10-2-7-13(15)14(8-10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyOCDRHYJGXZQBDH-UHFFFAOYSA-N
XLogP3.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 81296433
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 115281341
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 115281331
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline (CID 71710682) is N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline is COc1ccc(NCc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline?
The InChIKey is OCDRHYJGXZQBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-20-12-5-3-11(4-6-12)16-9-10-2-7-13(15)14(8-10)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline?
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline has a molecular weight of 292.72 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 71710682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).