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

C14H13ClN2O3 — CID 81155419

IUPAC1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C14H13ClN2O3/c1-16-9-10-2-7-14(13(15)8-10)20-12-5-3-11(4-6-12)17(18)19/h2-8,16H,9H2,1H3
InChIKeyVNSHNIOTQRIYKB-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.76
Rot. Bonds5

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

1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine (PubChem CID 81155419) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
PubChem CID81155419
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C14H13ClN2O3/c1-16-9-10-2-7-14(13(15)8-10)20-12-5-3-11(4-6-12)17(18)19/h2-8,16H,9H2,1H3
InChIKeyVNSHNIOTQRIYKB-UHFFFAOYSA-N
XLogP3.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.76
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-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
1-[4-(2-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032053
1-[3-chloro-4-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151382
1-[3-chloro-4-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 81155007
1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 62124387
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032416
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63991383
1-[4-(5-chloro-2-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486747
N-methyl-1-[2-(4-nitrophenoxy)phenyl]methanamine
CID 54915610
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine (CID 81155419) is 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine is CNCc1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine?
The InChIKey is VNSHNIOTQRIYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-16-9-10-2-7-14(13(15)8-10)20-12-5-3-11(4-6-12)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine?
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine has a molecular weight of 292.72 g/mol, XLogP of 3.76, 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-(4-nitrophenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 81155419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).