N-[1-(3-nitrophenyl)butyl]oxolan-3-amine

C14H20N2O3 — CID 80717270

IUPACN-[1-(3-nitrophenyl)butyl]oxolan-3-amine
SMILESCCCC(NC1CCOC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-2-4-14(15-12-7-8-19-10-12)11-5-3-6-13(9-11)16(17)18/h3,5-6,9,12,14-15H,2,4,7-8,10H2,1H3
InChIKeyBFRBUKGUESFXLL-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.81
Rot. Bonds6

About N-[1-(3-nitrophenyl)butyl]oxolan-3-amine

N-[1-(3-nitrophenyl)butyl]oxolan-3-amine (PubChem CID 80717270) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)butyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)butyl]oxolan-3-amine
PubChem CID80717270
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[1-(3-nitrophenyl)butyl]oxolan-3-amine
SMILESCCCC(NC1CCOC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O3/c1-2-4-14(15-12-7-8-19-10-12)11-5-3-6-13(9-11)16(17)18/h3,5-6,9,12,14-15H,2,4,7-8,10H2,1H3
InChIKeyBFRBUKGUESFXLL-UHFFFAOYSA-N
XLogP2.81
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.81
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-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
1-methyl-N-[1-(3-nitrophenyl)butyl]piperidin-3-amine
CID 61212967
5-[1-(3-nitrophenyl)butylamino]piperidin-2-one
CID 63663334
2,2-dimethyl-N-[1-(3-nitrophenyl)butyl]cyclopentan-1-amine
CID 79865885
1-methyl-N-[1-(3-nitrophenyl)propyl]pyrrolidin-3-amine
CID 61462195
1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine
CID 115719931
2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
N-[1-(3-fluorophenyl)propyl]oxolan-3-amine
CID 114871720
N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine
CID 81393267
N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine
CID 115727355
N-[1-(3-nitrophenyl)butyl]pent-1-yn-3-amine
CID 106225040

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)butyl]oxolan-3-amine?
The IUPAC name of N-[1-(3-nitrophenyl)butyl]oxolan-3-amine (CID 80717270) is N-[1-(3-nitrophenyl)butyl]oxolan-3-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)butyl]oxolan-3-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)butyl]oxolan-3-amine is CCCC(NC1CCOC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)butyl]oxolan-3-amine?
The InChIKey is BFRBUKGUESFXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-4-14(15-12-7-8-19-10-12)11-5-3-6-13(9-11)16(17)18/h3,5-6,9,12,14-15H,2,4,7-8,10H2,1H3.
What are the key properties of N-[1-(3-nitrophenyl)butyl]oxolan-3-amine?
N-[1-(3-nitrophenyl)butyl]oxolan-3-amine has a molecular weight of 264.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)butyl]oxolan-3-amine is sourced from PubChem (CID 80717270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).