(1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine

C16H18N2O3 — CID 63370124

IUPAC(1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine
SMILESCc1cc(C)c(Oc2ccccc2[C@H](C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-10-8-11(2)16(14(9-10)18(19)20)21-15-7-5-4-6-13(15)12(3)17/h4-9,12H,17H2,1-3H3/t12-/m0/s1
InChIKeyBFEMWZITSCNJHV-LBPRGKRZSA-N
MW286.33 g/mol
LogP4.02
Rot. Bonds4

About (1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine

(1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine (PubChem CID 63370124) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine
PubChem CID63370124
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine
SMILESCc1cc(C)c(Oc2ccccc2[C@H](C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3/c1-10-8-11(2)16(14(9-10)18(19)20)21-15-7-5-4-6-13(15)12(3)17/h4-9,12H,17H2,1-3H3/t12-/m0/s1
InChIKeyBFEMWZITSCNJHV-LBPRGKRZSA-N
XLogP4.02
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.02
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

(1R)-1-[2-(4-bromo-2-methyl-6-nitrophenoxy)phenyl]ethanamine
CID 79842050
(1R)-1-[2-(4-methoxy-3-nitrophenoxy)phenyl]ethanamine
CID 103201771
[4-(2,4-dimethyl-6-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124219
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
CID 3933377
2-[3,5-dimethyl-2-(2-nitrophenoxy)phenyl]-4,6-dimethylaniline
CID 171129692
(1R)-1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 63370153
1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 61032159
(1S)-1-(2-methyl-3-nitrophenyl)ethanamine
CID 96955479
5-(2,4-dimethyl-6-nitrophenoxy)pyrazin-2-amine
CID 80664421
1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717189
1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 81495787
(1S)-1-[2-(2-chloro-6-nitrophenoxy)-5-fluorophenyl]ethanamine
CID 107717188

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine (CID 63370124) is (1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine is Cc1cc(C)c(Oc2ccccc2[C@H](C)N)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine?
The InChIKey is BFEMWZITSCNJHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-8-11(2)16(14(9-10)18(19)20)21-15-7-5-4-6-13(15)12(3)17/h4-9,12H,17H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine?
(1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine has a molecular weight of 286.33 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 63370124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).