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

C21H19ClN2O3 — CID 126121846

IUPAC3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESCc1c(Cl)cccc1NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19ClN2O3/c1-15-20(22)3-2-4-21(15)23-13-16-7-11-19(12-8-16)27-14-17-5-9-18(10-6-17)24(25)26/h2-12,23H,13-14H2,1H3
InChIKeyJOMPZMZWSQZFSK-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.75
Rot. Bonds7

About 3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline

3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (PubChem CID 126121846) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
PubChem CID126121846
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
SMILESCc1c(Cl)cccc1NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H19ClN2O3/c1-15-20(22)3-2-4-21(15)23-13-16-7-11-19(12-8-16)27-14-17-5-9-18(10-6-17)24(25)26/h2-12,23H,13-14H2,1H3
InChIKeyJOMPZMZWSQZFSK-UHFFFAOYSA-N
XLogP5.75
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.75
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

3-chloro-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118289
3-chloro-N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylaniline
CID 81146123
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126182001
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125539
2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
CID 103478097
3-chloro-2-methyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127986
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
CID 43739674
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
N-(3-chloro-2-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 772340
3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126211449

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline (CID 126121846) is 3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is Cc1c(Cl)cccc1NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is JOMPZMZWSQZFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-15-20(22)3-2-4-21(15)23-13-16-7-11-19(12-8-16)27-14-17-5-9-18(10-6-17)24(25)26/h2-12,23H,13-14H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline?
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 382.85 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126121846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).