N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline

C21H19ClN2O3 — CID 126125870

IUPACN-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19ClN2O3/c1-15-4-2-3-5-20(15)23-13-17-12-18(22)8-11-21(17)27-14-16-6-9-19(10-7-16)24(25)26/h2-12,23H,13-14H2,1H3
InChIKeyQBYJLLUXZNJRDQ-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.75
Rot. Bonds7

About N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline

N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline (PubChem CID 126125870) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
PubChem CID126125870
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC NameN-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
SMILESCc1ccccc1NCc1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19ClN2O3/c1-15-4-2-3-5-20(15)23-13-17-12-18(22)8-11-21(17)27-14-16-6-9-19(10-7-16)24(25)26/h2-12,23H,13-14H2,1H3
InChIKeyQBYJLLUXZNJRDQ-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

N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126124035
N-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125531
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125539
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126122048
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717839
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126123799
N'-(2-chloro-4-nitrophenyl)-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717718
1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60889197
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118021
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 961380
N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126118215

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The IUPAC name of N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline (CID 126125870) is N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline.
What is the SMILES notation for N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The canonical SMILES for N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline is Cc1ccccc1NCc1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
The InChIKey is QBYJLLUXZNJRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-15-4-2-3-5-20(15)23-13-17-12-18(22)8-11-21(17)27-14-16-6-9-19(10-7-16)24(25)26/h2-12,23H,13-14H2,1H3.
What are the key properties of N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline?
N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline 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 N-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline is sourced from PubChem (CID 126125870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).