3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine

C13H20N2O3 — CID 62341856

IUPAC3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-11(2)14-7-4-8-18-10-12-5-3-6-13(9-12)15(16)17/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3
InChIKeyIWGDQOYQJBZEHP-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.50
Rot. Bonds8

About 3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine

3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine (PubChem CID 62341856) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
PubChem CID62341856
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O3/c1-11(2)14-7-4-8-18-10-12-5-3-6-13(9-12)15(16)17/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3
InChIKeyIWGDQOYQJBZEHP-UHFFFAOYSA-N
XLogP2.50
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.50
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

N-methyl-1-[(3-nitrophenyl)methoxy]methanamine
CID 175338015
3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 79580662
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
N-[(3-nitrophenyl)methoxy]propan-1-amine
CID 176640003
(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 872134
N-(3-ethoxypropyl)-1-(3-nitrophenyl)methanesulfonamide
CID 92680389
N-[[3-(3-methoxypropoxymethyl)phenyl]methyl]propan-2-amine
CID 62442424
3-[(3,5-dimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 62342428
2-[2-[(3-nitrophenyl)methoxy]ethyl]piperidine
CID 62342977
3-[(3-nitrophenyl)methoxy]propane-1,2-diol
CID 56629531
N-[[3-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]propan-2-amine
CID 103406401
3-[2-[(3-nitrophenyl)methoxy]ethyl]pyrrolidine
CID 114795921

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine (CID 62341856) is 3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine is CC(C)NCCCOCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
The InChIKey is IWGDQOYQJBZEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-11(2)14-7-4-8-18-10-12-5-3-6-13(9-12)15(16)17/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3.
What are the key properties of 3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine has a molecular weight of 252.31 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62341856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).