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

C12H16N2O2 — CID 81416951

IUPACN,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
SMILESCNC1CC(c2cccc([N+](=O)[O-])c2)C1C
InChIInChI=1S/C12H16N2O2/c1-8-11(7-12(8)13-2)9-4-3-5-10(6-9)14(15)16/h3-6,8,11-13H,7H2,1-2H3
InChIKeyQEEWXOAGWFYVHQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.31
Rot. Bonds3

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

N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine (PubChem CID 81416951) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
PubChem CID81416951
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC NameN,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
SMILESCNC1CC(c2cccc([N+](=O)[O-])c2)C1C
InChIInChI=1S/C12H16N2O2/c1-8-11(7-12(8)13-2)9-4-3-5-10(6-9)14(15)16/h3-6,8,11-13H,7H2,1-2H3
InChIKeyQEEWXOAGWFYVHQ-UHFFFAOYSA-N
XLogP2.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.31
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

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CID 15407445
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CBMicro_026009
CID 2729790
5-Methyl-8-nitro-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclopentane]
CID 2859426
N-methyl-1-(3-nitrophenyl)methanamine
CID 409439
Benzenemethanamine, 4-nitro-N-propyl-, hydrochloride (1:1)
CID 109563
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
(R)-3-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 10487987
3-Ethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 21584293
3-Nitrobenzylamine
CID 122722
1-(3-Nitrophenyl)ethanamine
CID 591996
4-Nitromethylamphetamine
CID 107258

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine?
The IUPAC name of N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine (CID 81416951) is N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine.
What is the SMILES notation for N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine?
The canonical SMILES for N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine is CNC1CC(c2cccc([N+](=O)[O-])c2)C1C.
What is the InChIKey of N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine?
The InChIKey is QEEWXOAGWFYVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-11(7-12(8)13-2)9-4-3-5-10(6-9)14(15)16/h3-6,8,11-13H,7H2,1-2H3.
What are the key properties of N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine?
N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine has a molecular weight of 220.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine is sourced from PubChem (CID 81416951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).