2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine

C12H16N2O2 — CID 81415405

IUPAC2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
SMILESCC1(C)C(N)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O2/c1-12(2)10(7-11(12)13)8-4-3-5-9(6-8)14(15)16/h3-6,10-11H,7,13H2,1-2H3
InChIKeyATERDJFPELBZDJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.44
Rot. Bonds2

About 2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine

2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine (PubChem CID 81415405) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
PubChem CID81415405
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
SMILESCC1(C)C(N)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O2/c1-12(2)10(7-11(12)13)8-4-3-5-9(6-8)14(15)16/h3-6,10-11H,7,13H2,1-2H3
InChIKeyATERDJFPELBZDJ-UHFFFAOYSA-N
XLogP2.44
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
(3-nitrophenyl)cycloheptane
CID 142001294
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760
1-nitro-3-[2-(trifluoromethyl)cyclopropyl]benzene
CID 75985035
8-(3-nitrophenyl)-6-azaspiro[2.5]octane
CID 175957530
1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene
CID 102548755

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine?
The IUPAC name of 2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine (CID 81415405) is 2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine.
What is the SMILES notation for 2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine?
The canonical SMILES for 2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine is CC1(C)C(N)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine?
The InChIKey is ATERDJFPELBZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2)10(7-11(12)13)8-4-3-5-9(6-8)14(15)16/h3-6,10-11H,7,13H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine?
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine has a molecular weight of 220.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine is sourced from PubChem (CID 81415405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).