N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine

C16H18N2O3 — CID 63942722

IUPACN-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Oc2cc(C)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-3-17-11-13-5-4-6-14(10-13)21-16-9-12(2)7-8-15(16)18(19)20/h4-10,17H,3,11H2,1-2H3
InChIKeyYVRCMHYAPQTPAM-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.81
Rot. Bonds6

About N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine

N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine (PubChem CID 63942722) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine
PubChem CID63942722
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Oc2cc(C)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-3-17-11-13-5-4-6-14(10-13)21-16-9-12(2)7-8-15(16)18(19)20/h4-10,17H,3,11H2,1-2H3
InChIKeyYVRCMHYAPQTPAM-UHFFFAOYSA-N
XLogP3.81
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.81
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-[[3-(3-methylphenoxy)phenyl]methyl]ethanamine
CID 63942314
N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine
CID 63942526
N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine
CID 61031652
N-methyl-1-[4-methyl-3-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 105407132
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
1-[3-chloro-4-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151382
2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene
CID 112594517
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
1-[3-(2,5-difluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63941746
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
1-[3-(3-fluoro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63942917
[3-(ethylaminomethyl)phenyl] hypochlorite
CID 163518139

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine (CID 63942722) is N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine is CCNCc1cccc(Oc2cc(C)ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine?
The InChIKey is YVRCMHYAPQTPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-17-11-13-5-4-6-14(10-13)21-16-9-12(2)7-8-15(16)18(19)20/h4-10,17H,3,11H2,1-2H3.
What are the key properties of N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine?
N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine has a molecular weight of 286.33 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 63942722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).