(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine

C15H16N2O3 — CID 63370156

IUPAC(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ccc([C@H](C)N)cc1
InChIInChI=1S/C15H16N2O3/c1-10-3-6-13(17(18)19)9-15(10)20-14-7-4-12(5-8-14)11(2)16/h3-9,11H,16H2,1-2H3/t11-/m0/s1
InChIKeyAQDUNSSBKSNOHL-NSHDSACASA-N
MW272.30 g/mol
LogP3.72
Rot. Bonds4

About (1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine

(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine (PubChem CID 63370156) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine
PubChem CID63370156
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ccc([C@H](C)N)cc1
InChIInChI=1S/C15H16N2O3/c1-10-3-6-13(17(18)19)9-15(10)20-14-7-4-12(5-8-14)11(2)16/h3-9,11H,16H2,1-2H3/t11-/m0/s1
InChIKeyAQDUNSSBKSNOHL-NSHDSACASA-N
XLogP3.72
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
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

(1S)-1-[4-(2-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370003
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
(1R)-1-[5-(2-methyl-5-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83124262
4-(2-methyl-5-nitrophenoxy)benzaldehyde
CID 54915397
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine
CID 61031171
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
(1R)-1-[3-fluoro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanol
CID 63374956
N-methyl-1-[5-(2-methyl-5-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83110470
(1S)-1-[3-bromo-4-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010564

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine (CID 63370156) is (1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine is Cc1ccc([N+](=O)[O-])cc1Oc1ccc([C@H](C)N)cc1.
What is the InChIKey of (1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine?
The InChIKey is AQDUNSSBKSNOHL-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-3-6-13(17(18)19)9-15(10)20-14-7-4-12(5-8-14)11(2)16/h3-9,11H,16H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine?
(1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine has a molecular weight of 272.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(2-methyl-5-nitrophenoxy)phenyl]ethanamine is sourced from PubChem (CID 63370156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).