N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine

C14H22N2O4 — CID 63677945

IUPACN-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1ccc([N+](=O)[O-])c(OCCC)c1
InChIInChI=1S/C14H22N2O4/c1-3-7-15-8-10-19-12-5-6-13(16(17)18)14(11-12)20-9-4-2/h5-6,11,15H,3-4,7-10H2,1-2H3
InChIKeyRLCVYSTYBDSYQW-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.76
Rot. Bonds10

About N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine

N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine (PubChem CID 63677945) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine
PubChem CID63677945
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1ccc([N+](=O)[O-])c(OCCC)c1
InChIInChI=1S/C14H22N2O4/c1-3-7-15-8-10-19-12-5-6-13(16(17)18)14(11-12)20-9-4-2/h5-6,11,15H,3-4,7-10H2,1-2H3
InChIKeyRLCVYSTYBDSYQW-UHFFFAOYSA-N
XLogP2.76
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.76
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

3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 63676680
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine
CID 83013249
3-(4-nitro-3-propoxyphenoxy)phenol
CID 63670518
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009
2-(methoxymethyl)-5-(4-nitro-3-propoxyphenoxy)pyridine
CID 175267147
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
N-[2-[(6-methyl-3-nitro-2-pyridinyl)oxy]ethyl]propan-1-amine
CID 81137582
4-azido-1-nitro-2-propoxybenzene
CID 80583524

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine (CID 63677945) is N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine is CCCNCCOc1ccc([N+](=O)[O-])c(OCCC)c1.
What is the InChIKey of N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine?
The InChIKey is RLCVYSTYBDSYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-7-15-8-10-19-12-5-6-13(16(17)18)14(11-12)20-9-4-2/h5-6,11,15H,3-4,7-10H2,1-2H3.
What are the key properties of N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine?
N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine has a molecular weight of 282.34 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 63677945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).