3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine

C14H22N2O3 — CID 28681887

IUPAC3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
SMILESCC(C)COCCCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-12(2)11-19-9-5-8-15-10-13-6-3-4-7-14(13)16(17)18/h3-4,6-7,12,15H,5,8-11H2,1-2H3
InChIKeyITEMZVCDMHLWJW-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.75
Rot. Bonds9

About 3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine

3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine (PubChem CID 28681887) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
PubChem CID28681887
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
SMILESCC(C)COCCCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-12(2)11-19-9-5-8-15-10-13-6-3-4-7-14(13)16(17)18/h3-4,6-7,12,15H,5,8-11H2,1-2H3
InChIKeyITEMZVCDMHLWJW-UHFFFAOYSA-N
XLogP2.75
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
N-[(2-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681841
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
CID 106309658
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N-(1-benzofuran-3-ylmethyl)-3-(2-methylpropoxy)propan-1-amine
CID 80701629
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
CID 103637396

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine?
The IUPAC name of 3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine (CID 28681887) is 3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine is CC(C)COCCCNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine?
The InChIKey is ITEMZVCDMHLWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-12(2)11-19-9-5-8-15-10-13-6-3-4-7-14(13)16(17)18/h3-4,6-7,12,15H,5,8-11H2,1-2H3.
What are the key properties of 3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine?
3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine has a molecular weight of 266.34 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine is sourced from PubChem (CID 28681887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).