3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine

C15H24N2O4 — CID 63676680

IUPAC3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
SMILESCCCOc1cc(OCCCNC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-4-9-21-15-11-13(6-7-14(15)17(18)19)20-10-5-8-16-12(2)3/h6-7,11-12,16H,4-5,8-10H2,1-3H3
InChIKeyNDZBPDJMUCHTSX-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.15
Rot. Bonds10

About 3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine

3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 63676680) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
PubChem CID63676680
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
SMILESCCCOc1cc(OCCCNC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N2O4/c1-4-9-21-15-11-13(6-7-14(15)17(18)19)20-10-5-8-16-12(2)3/h6-7,11-12,16H,4-5,8-10H2,1-3H3
InChIKeyNDZBPDJMUCHTSX-UHFFFAOYSA-N
XLogP3.15
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine
CID 63677945
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82988528
N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82989535
N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine
CID 83013249
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine (CID 63676680) is 3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine is CCCOc1cc(OCCCNC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is NDZBPDJMUCHTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-4-9-21-15-11-13(6-7-14(15)17(18)19)20-10-5-8-16-12(2)3/h6-7,11-12,16H,4-5,8-10H2,1-3H3.
What are the key properties of 3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine?
3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 296.37 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 63676680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).