N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine

C16H18N2O3 — CID 61031171

IUPACN-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C16H18N2O3/c1-3-17-11-13-5-8-15(9-6-13)21-16-10-14(18(19)20)7-4-12(16)2/h4-10,17H,3,11H2,1-2H3
InChIKeyTZFLLFHCLXZDHA-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.81
Rot. Bonds6

About N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine

N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine (PubChem CID 61031171) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine
PubChem CID61031171
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C16H18N2O3/c1-3-17-11-13-5-8-15(9-6-13)21-16-10-14(18(19)20)7-4-12(16)2/h4-10,17H,3,11H2,1-2H3
InChIKeyTZFLLFHCLXZDHA-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

2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
4-(2-methyl-5-nitrophenoxy)benzaldehyde
CID 54915397
N-[[3-(4-fluorophenoxy)-4-methylphenyl]methyl]ethanamine
CID 105406759
1-[4-(2-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032053
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
N-[[4-methyl-3-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 105406594
(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine
CID 63370156
N-[[3-fluoro-4-(3-nitrophenoxy)phenyl]methyl]ethanamine
CID 61031652
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
N-[[3-(3-fluoro-4-methylphenoxy)-4-methylphenyl]methyl]ethanamine
CID 107169882
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine (CID 61031171) is N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine is CCNCc1ccc(Oc2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine?
The InChIKey is TZFLLFHCLXZDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-17-11-13-5-8-15(9-6-13)21-16-10-14(18(19)20)7-4-12(16)2/h4-10,17H,3,11H2,1-2H3.
What are the key properties of N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine?
N-[[4-(2-methyl-5-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-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 61031171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).