3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine

C13H20N2O3 — CID 43381859

IUPAC3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
SMILESCc1c(OCCCNC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-10(2)14-8-5-9-18-13-7-4-6-12(11(13)3)15(16)17/h4,6-7,10,14H,5,8-9H2,1-3H3
InChIKeyCVYXCPAESRRETN-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.67
Rot. Bonds7

About 3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine

3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 43381859) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
PubChem CID43381859
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
SMILESCc1c(OCCCNC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-10(2)14-8-5-9-18-13-7-4-6-12(11(13)3)15(16)17/h4,6-7,10,14H,5,8-9H2,1-3H3
InChIKeyCVYXCPAESRRETN-UHFFFAOYSA-N
XLogP2.67
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.67
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-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
1-but-3-ynoxy-2-methyl-3-nitrobenzene
CID 63655623
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide
CID 63041100
4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82988528
3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 63676680
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82989535

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine (CID 43381859) is 3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine is Cc1c(OCCCNC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is CVYXCPAESRRETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(2)14-8-5-9-18-13-7-4-6-12(11(13)3)15(16)17/h4,6-7,10,14H,5,8-9H2,1-3H3.
What are the key properties of 3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine?
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 252.31 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 43381859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).