1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine

C12H17N3O2 — CID 80560865

IUPAC1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
SMILESCC(NC1CC(N)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-8(14-11-6-10(13)7-11)9-3-2-4-12(5-9)15(16)17/h2-5,8,10-11,14H,6-7,13H2,1H3
InChIKeyXZOUDVYKRPQYJB-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.74
Rot. Bonds4

About 1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine

1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine (PubChem CID 80560865) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
PubChem CID80560865
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine
SMILESCC(NC1CC(N)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c1-8(14-11-6-10(13)7-11)9-3-2-4-12(5-9)15(16)17/h2-5,8,10-11,14H,6-7,13H2,1H3
InChIKeyXZOUDVYKRPQYJB-UHFFFAOYSA-N
XLogP1.74
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
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

3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclohexan-1-amine
CID 64752209
2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
CID 104585272
1,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrrolidin-3-amine
CID 81333927
N-[1-(3-nitrophenyl)ethyl]thian-3-amine
CID 62873648
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[1-(3-nitrophenyl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60677171
2,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclopentan-1-amine
CID 64908882
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
N-[1-(3-nitrophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 54864456
(1S)-1-cyclohexyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 81387591
1-(4-methylphenyl)sulfonyl-N-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 112808889
3-ethoxy-2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclobutan-1-amine
CID 64851923

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine (CID 80560865) is 1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine is CC(NC1CC(N)C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine?
The InChIKey is XZOUDVYKRPQYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(14-11-6-10(13)7-11)9-3-2-4-12(5-9)15(16)17/h2-5,8,10-11,14H,6-7,13H2,1H3.
What are the key properties of 1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine?
1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine has a molecular weight of 235.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3-nitrophenyl)ethyl]cyclobutane-1,3-diamine is sourced from PubChem (CID 80560865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).