N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine

C14H20N2O2 — CID 113252692

IUPACN-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine
SMILESCCC1(CNCc2cccc([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C14H20N2O2/c1-2-14(7-4-8-14)11-15-10-12-5-3-6-13(9-12)16(17)18/h3,5-6,9,15H,2,4,7-8,10-11H2,1H3
InChIKeyKJSNPEDGBWUPSI-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.26
Rot. Bonds6

About N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine

N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine (PubChem CID 113252692) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine
PubChem CID113252692
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine
SMILESCCC1(CNCc2cccc([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C14H20N2O2/c1-2-14(7-4-8-14)11-15-10-12-5-3-6-13(9-12)16(17)18/h3,5-6,9,15H,2,4,7-8,10-11H2,1H3
InChIKeyKJSNPEDGBWUPSI-UHFFFAOYSA-N
XLogP3.26
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.26
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

N-[(1-methylcyclohexyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103753070
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 109469171
N-[(1-ethylcyclopentyl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 103766186
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529
[1-[(3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524809
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442158
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine?
The IUPAC name of N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine (CID 113252692) is N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine?
The canonical SMILES for N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine is CCC1(CNCc2cccc([N+](=O)[O-])c2)CCC1.
What is the InChIKey of N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine?
The InChIKey is KJSNPEDGBWUPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-14(7-4-8-14)11-15-10-12-5-3-6-13(9-12)16(17)18/h3,5-6,9,15H,2,4,7-8,10-11H2,1H3.
What are the key properties of N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine?
N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine has a molecular weight of 248.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylcyclobutyl)methyl]-1-(3-nitrophenyl)methanamine is sourced from PubChem (CID 113252692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).