N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine

C14H20N2O3 — CID 82835445

IUPACN-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC1CCC(CNC(C)c2cccc([N+](=O)[O-])c2)O1
InChIInChI=1S/C14H20N2O3/c1-10-6-7-14(19-10)9-15-11(2)12-4-3-5-13(8-12)16(17)18/h3-5,8,10-11,14-15H,6-7,9H2,1-2H3
InChIKeyOYHGDRURNKRVDU-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.81
Rot. Bonds5

About N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine

N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine (PubChem CID 82835445) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
PubChem CID82835445
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC1CCC(CNC(C)c2cccc([N+](=O)[O-])c2)O1
InChIInChI=1S/C14H20N2O3/c1-10-6-7-14(19-10)9-15-11(2)12-4-3-5-13(8-12)16(17)18/h3-5,8,10-11,14-15H,6-7,9H2,1-2H3
InChIKeyOYHGDRURNKRVDU-UHFFFAOYSA-N
XLogP2.81
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103716993
2-cyclopropyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115667947
1-(3,4-dichlorophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82834051
1-(4-tert-butylphenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82834989
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
(1R)-1-(4-bromophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82836687
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[2-[1-(3-nitrophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115574213
(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787079
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine (CID 82835445) is N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine is CC1CCC(CNC(C)c2cccc([N+](=O)[O-])c2)O1.
What is the InChIKey of N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The InChIKey is OYHGDRURNKRVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10-6-7-14(19-10)9-15-11(2)12-4-3-5-13(8-12)16(17)18/h3-5,8,10-11,14-15H,6-7,9H2,1-2H3.
What are the key properties of N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine?
N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine has a molecular weight of 264.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 82835445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).