3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine

C12H18N2O4 — CID 80743433

IUPAC3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
SMILESCC(C)Oc1cc(OCCCN)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-9(2)18-12-7-10(14(15)16)6-11(8-12)17-5-3-4-13/h6-9H,3-5,13H2,1-2H3
InChIKeyIBWUAKUBALFPHN-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.11
Rot. Bonds7

About 3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine

3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine (PubChem CID 80743433) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine.

Molecular Properties

Compound Name3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
PubChem CID80743433
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
SMILESCC(C)Oc1cc(OCCCN)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-9(2)18-12-7-10(14(15)16)6-11(8-12)17-5-3-4-13/h6-9H,3-5,13H2,1-2H3
InChIKeyIBWUAKUBALFPHN-UHFFFAOYSA-N
XLogP2.11
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.11
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-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007
N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine
CID 80743431
[3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine
CID 80742979
2-[1-(3-nitro-5-propan-2-yloxyphenyl)imidazol-2-yl]ethanamine
CID 80744341
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
3-nitro-5-propan-2-yloxybenzenesulfonyl chloride
CID 80743116
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline
CID 80744581
3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine
CID 11479946

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine?
The IUPAC name of 3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine (CID 80743433) is 3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine.
What is the SMILES notation for 3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine?
The canonical SMILES for 3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine is CC(C)Oc1cc(OCCCN)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine?
The InChIKey is IBWUAKUBALFPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(2)18-12-7-10(14(15)16)6-11(8-12)17-5-3-4-13/h6-9H,3-5,13H2,1-2H3.
What are the key properties of 3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine?
3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine has a molecular weight of 254.29 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine is sourced from PubChem (CID 80743433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).