N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline

C22H21ClN2O3 — CID 126125583

IUPACN-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1C
InChIInChI=1S/C22H21ClN2O3/c1-15-3-7-19(11-16(15)2)24-13-18-6-10-22(21(23)12-18)28-14-17-4-8-20(9-5-17)25(26)27/h3-12,24H,13-14H2,1-2H3
InChIKeySHRZWVVCJYRVFE-UHFFFAOYSA-N
MW396.87 g/mol
LogP6.06
Rot. Bonds7

About N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline

N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline (PubChem CID 126125583) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
PubChem CID126125583
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC NameN-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1C
InChIInChI=1S/C22H21ClN2O3/c1-15-3-7-19(11-16(15)2)24-13-18-6-10-22(21(23)12-18)28-14-17-4-8-20(9-5-17)25(26)27/h3-12,24H,13-14H2,1-2H3
InChIKeySHRZWVVCJYRVFE-UHFFFAOYSA-N
XLogP6.06
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 56.06
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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126134530
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126128389
N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126184947
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126128630
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126116419
N-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126128810
N-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126119216
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
3,4-dichloro-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126211449
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The IUPAC name of N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline (CID 126125583) is N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline is Cc1ccc(NCc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1C.
What is the InChIKey of N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The InChIKey is SHRZWVVCJYRVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-15-3-7-19(11-16(15)2)24-13-18-6-10-22(21(23)12-18)28-14-17-4-8-20(9-5-17)25(26)27/h3-12,24H,13-14H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline has a molecular weight of 396.87 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline is sourced from PubChem (CID 126125583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).