3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine

C13H18N2O3 — CID 75497993

IUPAC3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
SMILESCC(NC1(C)CCOC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-10(14-13(2)6-7-18-9-13)11-4-3-5-12(8-11)15(16)17/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyLPGOJGXFGVFPPW-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.42
Rot. Bonds4

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

3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine (PubChem CID 75497993) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine.

Molecular Properties

Compound Name3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
PubChem CID75497993
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
SMILESCC(NC1(C)CCOC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-10(14-13(2)6-7-18-9-13)11-4-3-5-12(8-11)15(16)17/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyLPGOJGXFGVFPPW-UHFFFAOYSA-N
XLogP2.42
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.42
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-[(4-methyloxan-4-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103903337
3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43679681
2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
CID 104585272
1-amino-N-[1-(3-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65465737
[1-[[1-(3-nitrophenyl)ethylamino]methyl]cyclopentyl]methanol
CID 115358498
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103716993
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine?
The IUPAC name of 3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine (CID 75497993) is 3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine.
What is the SMILES notation for 3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine?
The canonical SMILES for 3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine is CC(NC1(C)CCOC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine?
The InChIKey is LPGOJGXFGVFPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(14-13(2)6-7-18-9-13)11-4-3-5-12(8-11)15(16)17/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of 3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine?
3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine has a molecular weight of 250.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine is sourced from PubChem (CID 75497993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).