1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine

C13H18N2O4 — CID 81154711

IUPAC1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
SMILESCOc1cc(CNCC2(C)COC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-13(8-19-9-13)7-14-6-10-3-11(15(16)17)5-12(4-10)18-2/h3-5,14H,6-9H2,1-2H3
InChIKeyIPJHLBMYRMUQSE-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.73
Rot. Bonds6

About 1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine

1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine (PubChem CID 81154711) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
PubChem CID81154711
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
SMILESCOc1cc(CNCC2(C)COC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-13(8-19-9-13)7-14-6-10-3-11(15(16)17)5-12(4-10)18-2/h3-5,14H,6-9H2,1-2H3
InChIKeyIPJHLBMYRMUQSE-UHFFFAOYSA-N
XLogP1.73
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
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

1-(3,5-dimethoxyphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743600
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
N-[(3-methoxy-5-nitrophenyl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106417663
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
CID 81145400
N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 115356370
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 81150404

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine?
The IUPAC name of 1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine (CID 81154711) is 1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine is COc1cc(CNCC2(C)COC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine?
The InChIKey is IPJHLBMYRMUQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(8-19-9-13)7-14-6-10-3-11(15(16)17)5-12(4-10)18-2/h3-5,14H,6-9H2,1-2H3.
What are the key properties of 1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine?
1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine has a molecular weight of 266.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine is sourced from PubChem (CID 81154711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).