trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine

C13H18N2O4 — CID 176696572

IUPACtrans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine
SMILESCOc1cc([N+](=O)[O-])ccc1O[C@H]1CC[C@@H]1N(C)C
InChIInChI=1S/C13H18N2O4/c1-14(2)10-5-7-11(10)19-12-6-4-9(15(16)17)8-13(12)18-3/h4,6,8,10-11H,5,7H2,1-3H3/t10-,11-/m0/s1
InChIKeyVZXGOKRQKMRXKN-QWRGUYRKSA-N
MW266.30 g/mol
LogP2.07
Rot. Bonds5

About trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine

trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine (PubChem CID 176696572) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine
PubChem CID176696572
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametrans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine
SMILESCOc1cc([N+](=O)[O-])ccc1O[C@H]1CC[C@@H]1N(C)C
InChIInChI=1S/C13H18N2O4/c1-14(2)10-5-7-11(10)19-12-6-4-9(15(16)17)8-13(12)18-3/h4,6,8,10-11H,5,7H2,1-3H3/t10-,11-/m0/s1
InChIKeyVZXGOKRQKMRXKN-QWRGUYRKSA-N
XLogP2.07
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
CID 102732545
2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one
CID 104673469
3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66352664
(2-methoxy-5-nitrophenyl) cyclobutanecarboxylate
CID 71904426
2-ethoxy-3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 104676461
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
CID 63703665
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
2-cyclopentyloxy-1-methoxy-4-(4-nitrophenyl)benzene
CID 18778842
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine?
The IUPAC name of trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine (CID 176696572) is trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine.
What is the SMILES notation for trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine?
The canonical SMILES for trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine is COc1cc([N+](=O)[O-])ccc1O[C@H]1CC[C@@H]1N(C)C.
What is the InChIKey of trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine?
The InChIKey is VZXGOKRQKMRXKN-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14(2)10-5-7-11(10)19-12-6-4-9(15(16)17)8-13(12)18-3/h4,6,8,10-11H,5,7H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine?
trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine has a molecular weight of 266.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine is sourced from PubChem (CID 176696572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).