1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine

C12H17N3O3 — CID 178015607

IUPAC1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
SMILESCOc1cc(N2CC(N(C)C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-13(2)10-7-14(8-10)9-4-5-11(15(16)17)12(6-9)18-3/h4-6,10H,7-8H2,1-3H3
InChIKeyQORQSQANYHWNBS-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.35
Rot. Bonds4

About 1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine

1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine (PubChem CID 178015607) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
PubChem CID178015607
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
SMILESCOc1cc(N2CC(N(C)C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-13(2)10-7-14(8-10)9-4-5-11(15(16)17)12(6-9)18-3/h4-6,10H,7-8H2,1-3H3
InChIKeyQORQSQANYHWNBS-UHFFFAOYSA-N
XLogP1.35
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.35
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

1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
4-[(3S,4R)-1-(3-methoxy-4-nitrophenyl)-4-methylpyrrolidin-3-yl]morpholine
CID 125131031
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
2-(3-methoxy-4-nitrophenyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
CID 71996360
methyl 4-(3-methoxy-4-nitrophenyl)morpholine-2-carboxylate
CID 79033453
1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68592928

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine (CID 178015607) is 1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine is COc1cc(N2CC(N(C)C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine?
The InChIKey is QORQSQANYHWNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-13(2)10-7-14(8-10)9-4-5-11(15(16)17)12(6-9)18-3/h4-6,10H,7-8H2,1-3H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine?
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine has a molecular weight of 251.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 178015607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).