1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine

C21H19ClN2O4 — CID 69465636

IUPAC1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1
InChIInChI=1S/C21H19ClN2O4/c1-23-13-16-7-8-17(22)11-20(16)28-18-9-10-19(24(25)26)21(12-18)27-14-15-5-3-2-4-6-15/h2-12,23H,13-14H2,1H3
InChIKeyWOPHWQKYKWWYOW-UHFFFAOYSA-N
MW398.85 g/mol
LogP5.34
Rot. Bonds8

About 1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine

1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine (PubChem CID 69465636) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine
PubChem CID69465636
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1
InChIInChI=1S/C21H19ClN2O4/c1-23-13-16-7-8-17(22)11-20(16)28-18-9-10-19(24(25)26)21(12-18)27-14-15-5-3-2-4-6-15/h2-12,23H,13-14H2,1H3
InChIKeyWOPHWQKYKWWYOW-UHFFFAOYSA-N
XLogP5.34
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-(5-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62303997
1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 114856629
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
1-(5-chloro-2-nitrophenyl)-4-methoxy-2-phenylmethoxybenzene
CID 24749966
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 961380
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
1-[4-chloro-2-(3-ethylphenoxy)phenyl]-N-methylmethanamine
CID 114855010
1-(5-chloro-2-nitrophenyl)-2-methoxy-4-phenylmethoxybenzene
CID 24750091
1-[2-(5-methoxy-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 102702889
1-[4-chloro-2-(3-chloro-4-fluorophenoxy)phenyl]-N-methylmethanamine
CID 44562614
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine (CID 69465636) is 1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine is CNCc1ccc(Cl)cc1Oc1ccc([N+](=O)[O-])c(OCc2ccccc2)c1.
What is the InChIKey of 1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine?
The InChIKey is WOPHWQKYKWWYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-23-13-16-7-8-17(22)11-20(16)28-18-9-10-19(24(25)26)21(12-18)27-14-15-5-3-2-4-6-15/h2-12,23H,13-14H2,1H3.
What are the key properties of 1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine?
1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine has a molecular weight of 398.85 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 69465636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).