4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline

C20H17ClN2O3 — CID 126182001

IUPAC4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(COc2ccc(CNc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C20H17ClN2O3/c21-17-5-7-18(8-6-17)22-13-15-3-11-20(12-4-15)26-14-16-1-9-19(10-2-16)23(24)25/h1-12,22H,13-14H2
InChIKeyBCZZYGGPPGJMMH-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.44
Rot. Bonds7

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

4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126182001) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
PubChem CID126182001
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1ccc(COc2ccc(CNc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C20H17ClN2O3/c21-17-5-7-18(8-6-17)22-13-15-3-11-20(12-4-15)26-14-16-1-9-19(10-2-16)23(24)25/h1-12,22H,13-14H2
InChIKeyBCZZYGGPPGJMMH-UHFFFAOYSA-N
XLogP5.44
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126184947
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
4-nitro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 43226464
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 26850877
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846
4-[(4-chlorophenyl)methoxy]-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 134090018
N-[4-[(4-nitrophenyl)methoxy]phenyl]formamide
CID 134324420
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 23789762
3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126211449
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
3,5-dichloro-N-[(4-nitrophenyl)methyl]aniline
CID 29271564

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (CID 126182001) is 4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is O=[N+]([O-])c1ccc(COc2ccc(CNc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is BCZZYGGPPGJMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c21-17-5-7-18(8-6-17)22-13-15-3-11-20(12-4-15)26-14-16-1-9-19(10-2-16)23(24)25/h1-12,22H,13-14H2.
What are the key properties of 4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 368.82 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126182001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).