N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine

C16H18N2O3 — CID 105407168

IUPACN-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine
SMILESCNCc1ccc(C)c(Oc2cccc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-11-7-8-13(10-17-3)9-15(11)21-14-6-4-5-12(2)16(14)18(19)20/h4-9,17H,10H2,1-3H3
InChIKeyUWHKNTQABGAKJI-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.72
Rot. Bonds5

About N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine

N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine (PubChem CID 105407168) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine
PubChem CID105407168
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine
SMILESCNCc1ccc(C)c(Oc2cccc(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-11-7-8-13(10-17-3)9-15(11)21-14-6-4-5-12(2)16(14)18(19)20/h4-9,17H,10H2,1-3H3
InChIKeyUWHKNTQABGAKJI-UHFFFAOYSA-N
XLogP3.72
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.72
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-methyl-1-[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 62125465
N-methyl-1-[4-methyl-3-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 105407132
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
1-[5-chloro-2-(3-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 114856783
1-[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407398
[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 62125464
1-[2-chloro-4-(chloromethyl)phenoxy]-3-methyl-2-nitrobenzene
CID 81152391
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
1-[3-(5-chloro-2-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407414
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
1-[3-(4-fluoro-2-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407476
N-methyl-1-[4-methyl-3-[2-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 105406518

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine?
The IUPAC name of N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine (CID 105407168) is N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine is CNCc1ccc(C)c(Oc2cccc(C)c2[N+](=O)[O-])c1.
What is the InChIKey of N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine?
The InChIKey is UWHKNTQABGAKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-7-8-13(10-17-3)9-15(11)21-14-6-4-5-12(2)16(14)18(19)20/h4-9,17H,10H2,1-3H3.
What are the key properties of N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine?
N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine has a molecular weight of 286.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine is sourced from PubChem (CID 105407168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).