3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine

C13H19ClN2O3 — CID 79580662

IUPAC3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-10(2)15-6-3-7-19-9-11-8-12(14)4-5-13(11)16(17)18/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeyRZTWYIZREQQJHO-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.15
Rot. Bonds8

About 3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine

3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine (PubChem CID 79580662) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
PubChem CID79580662
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-10(2)15-6-3-7-19-9-11-8-12(14)4-5-13(11)16(17)18/h4-5,8,10,15H,3,6-7,9H2,1-2H3
InChIKeyRZTWYIZREQQJHO-UHFFFAOYSA-N
XLogP3.15
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.15
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-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 82944004
3-[(3-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 62341856
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 78998973
(5-chloro-2-nitrophenyl)methoxy-trimethylsilane
CID 91738137
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
1-[(5-chloro-2-nitrophenyl)methoxymethyl]cyclopentan-1-amine
CID 79579724
5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
CID 60667505
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine (CID 79580662) is 3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine is CC(C)NCCCOCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
The InChIKey is RZTWYIZREQQJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-10(2)15-6-3-7-19-9-11-8-12(14)4-5-13(11)16(17)18/h4-5,8,10,15H,3,6-7,9H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine?
3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine has a molecular weight of 286.76 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 79580662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).