N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine

C13H19N3O2 — CID 66182931

IUPACN-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine
SMILESCCN(C1CNC1)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-3-15(13-8-14-9-13)10(2)11-5-4-6-12(7-11)16(17)18/h4-7,10,13-14H,3,8-9H2,1-2H3
InChIKeyHCVJLTRHCIXPPX-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.95
Rot. Bonds5

About N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine

N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine (PubChem CID 66182931) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine.

Molecular Properties

Compound NameN-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine
PubChem CID66182931
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine
SMILESCCN(C1CNC1)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O2/c1-3-15(13-8-14-9-13)10(2)11-5-4-6-12(7-11)16(17)18/h4-7,10,13-14H,3,8-9H2,1-2H3
InChIKeyHCVJLTRHCIXPPX-UHFFFAOYSA-N
XLogP1.95
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]azetidin-3-amine
CID 66183131
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79708382
1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
CID 79117559
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-ethylazetidin-3-amine
CID 66183997
N,N-diethyl-4-[(3-nitrophenyl)-piperidin-4-ylmethyl]benzamide
CID 174378766
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55203806
N-[1-(3-bromophenyl)ethyl]-N-ethylpiperidin-3-amine
CID 63643987

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine?
The IUPAC name of N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine (CID 66182931) is N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine.
What is the SMILES notation for N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine?
The canonical SMILES for N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine is CCN(C1CNC1)C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine?
The InChIKey is HCVJLTRHCIXPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-15(13-8-14-9-13)10(2)11-5-4-6-12(7-11)16(17)18/h4-7,10,13-14H,3,8-9H2,1-2H3.
What are the key properties of N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine?
N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine has a molecular weight of 249.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine is sourced from PubChem (CID 66182931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).