1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine

C15H15ClN2O3 — CID 114856629

IUPAC1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Oc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O3/c1-10-3-6-13(18(19)20)15(7-10)21-14-8-12(16)5-4-11(14)9-17-2/h3-8,17H,9H2,1-2H3
InChIKeyOHCJOMDBCGGCMC-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.07
Rot. Bonds5

About 1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine

1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine (PubChem CID 114856629) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
PubChem CID114856629
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Oc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O3/c1-10-3-6-13(18(19)20)15(7-10)21-14-8-12(16)5-4-11(14)9-17-2/h3-8,17H,9H2,1-2H3
InChIKeyOHCJOMDBCGGCMC-UHFFFAOYSA-N
XLogP4.07
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.07
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-[4-(5-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62303997
1-[3-chloro-4-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151382
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
1-[4-chloro-2-(2,4-dimethylphenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796314
N-methyl-1-[4-methyl-3-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 105407132
1-[4-chloro-2-(4-nitro-3-phenylmethoxyphenoxy)phenyl]-N-methylmethanamine
CID 69465636
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
1-[4-chloro-2-(3-methylphenoxy)phenyl]-N-methylmethanamine
CID 114855627
1-[2-(4-bromo-2-nitrophenoxy)-5-chlorophenyl]-N-methylmethanamine
CID 114857500
1-[2-(5-bromo-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106485401
1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61031660
1-[5-chloro-2-(3-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 114856783

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine (CID 114856629) is 1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine is CNCc1ccc(Cl)cc1Oc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine?
The InChIKey is OHCJOMDBCGGCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-3-6-13(18(19)20)15(7-10)21-14-8-12(16)5-4-11(14)9-17-2/h3-8,17H,9H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine?
1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine has a molecular weight of 306.75 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114856629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).