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

C14H12Cl2N2O3 — CID 81151385

IUPAC1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O3/c1-17-8-9-2-4-13(11(15)6-9)21-14-5-3-10(18(19)20)7-12(14)16/h2-7,17H,8H2,1H3
InChIKeyNQWNRBZLWPYOHQ-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.41
Rot. Bonds5

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

1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine (PubChem CID 81151385) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
PubChem CID81151385
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O3/c1-17-8-9-2-4-13(11(15)6-9)21-14-5-3-10(18(19)20)7-12(14)16/h2-7,17H,8H2,1H3
InChIKeyNQWNRBZLWPYOHQ-UHFFFAOYSA-N
XLogP4.41
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.41
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

1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419
1-[3-chloro-4-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151382
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63991383
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]-N-methylmethanamine
CID 81154995
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633
1-[6-(2-chloro-5-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80633241
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
1-[4-(5-bromo-2-chlorophenoxy)-3-chlorophenyl]-N-methylmethanamine
CID 81154583
1-[4-(2-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032053
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
CID 29032684

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine (CID 81151385) is 1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine is CNCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine?
The InChIKey is NQWNRBZLWPYOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-17-8-9-2-4-13(11(15)6-9)21-14-5-3-10(18(19)20)7-12(14)16/h2-7,17H,8H2,1H3.
What are the key properties of 1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine?
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine has a molecular weight of 327.17 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 81151385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).