1-[1-(3-nitrophenyl)propyl]azetidin-3-amine

C12H17N3O2 — CID 65244856

IUPAC1-[1-(3-nitrophenyl)propyl]azetidin-3-amine
SMILESCCC(c1cccc([N+](=O)[O-])c1)N1CC(N)C1
InChIInChI=1S/C12H17N3O2/c1-2-12(14-7-10(13)8-14)9-4-3-5-11(6-9)15(16)17/h3-6,10,12H,2,7-8,13H2,1H3
InChIKeyDEYRRGJJIUIIPU-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.69
Rot. Bonds4

About 1-[1-(3-nitrophenyl)propyl]azetidin-3-amine

1-[1-(3-nitrophenyl)propyl]azetidin-3-amine (PubChem CID 65244856) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[1-(3-nitrophenyl)propyl]azetidin-3-amine.

Molecular Properties

Compound Name1-[1-(3-nitrophenyl)propyl]azetidin-3-amine
PubChem CID65244856
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-[1-(3-nitrophenyl)propyl]azetidin-3-amine
SMILESCCC(c1cccc([N+](=O)[O-])c1)N1CC(N)C1
InChIInChI=1S/C12H17N3O2/c1-2-12(14-7-10(13)8-14)9-4-3-5-11(6-9)15(16)17/h3-6,10,12H,2,7-8,13H2,1H3
InChIKeyDEYRRGJJIUIIPU-UHFFFAOYSA-N
XLogP1.69
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.69
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

1-[1-(3-nitrophenyl)propyl]piperazine
CID 54914405
1-[(1R)-1-(3-nitrophenyl)propyl]piperazine
CID 93464473
[4-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-yl]methanamine
CID 114959769
N-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-amine
CID 62535959
3-ethyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 81456943
2-(4-ethylpiperazin-1-yl)-2-(3-nitrophenyl)ethanamine
CID 82043498
1-methyl-N-[1-(3-nitrophenyl)propyl]pyrrolidin-3-amine
CID 61462195
1-(3-nitrophenyl)butan-1-amine
CID 43200371
2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728507
1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
CID 80560865
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
1-[4-[1-(3-nitrophenyl)ethyl]morpholin-2-yl]ethanamine
CID 81491606

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitrophenyl)propyl]azetidin-3-amine?
The IUPAC name of 1-[1-(3-nitrophenyl)propyl]azetidin-3-amine (CID 65244856) is 1-[1-(3-nitrophenyl)propyl]azetidin-3-amine.
What is the SMILES notation for 1-[1-(3-nitrophenyl)propyl]azetidin-3-amine?
The canonical SMILES for 1-[1-(3-nitrophenyl)propyl]azetidin-3-amine is CCC(c1cccc([N+](=O)[O-])c1)N1CC(N)C1.
What is the InChIKey of 1-[1-(3-nitrophenyl)propyl]azetidin-3-amine?
The InChIKey is DEYRRGJJIUIIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-12(14-7-10(13)8-14)9-4-3-5-11(6-9)15(16)17/h3-6,10,12H,2,7-8,13H2,1H3.
What are the key properties of 1-[1-(3-nitrophenyl)propyl]azetidin-3-amine?
1-[1-(3-nitrophenyl)propyl]azetidin-3-amine has a molecular weight of 235.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitrophenyl)propyl]azetidin-3-amine is sourced from PubChem (CID 65244856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).