3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline

C18H28N2O — CID 80725023

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C18H28N2O/c1-2-9-21-18-11-16(19)10-17(12-18)20-8-7-14-5-3-4-6-15(14)13-20/h10-12,14-15H,2-9,13,19H2,1H3
InChIKeyHRVXIXDIMPNXLP-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.07
Rot. Bonds4

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline (PubChem CID 80725023) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline
PubChem CID80725023
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C18H28N2O/c1-2-9-21-18-11-16(19)10-17(12-18)20-8-7-14-5-3-4-6-15(14)13-20/h10-12,14-15H,2-9,13,19H2,1H3
InChIKeyHRVXIXDIMPNXLP-UHFFFAOYSA-N
XLogP4.07
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylazepan-1-yl)-5-propoxyaniline
CID 80735346
[1-(3-amino-5-propoxyphenyl)piperidin-3-yl]methanol
CID 80731187
3-(3-methoxy-4-methylpiperidin-1-yl)-5-propoxyaniline
CID 102955686
1-(3-amino-5-propoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 80730032
1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol
CID 106667631
3-(4-ethoxypiperidin-1-yl)-5-propoxyaniline
CID 80731611
3-(4-cyclopropylpiperazin-1-yl)-5-propoxyaniline
CID 80727202
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline
CID 80739834
1-(3-amino-5-propoxyphenyl)piperidine-4-carboxamide
CID 80725596
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline
CID 43620189
3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline
CID 80740038
3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline
CID 80739514

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline (CID 80725023) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline is CCCOc1cc(N)cc(N2CCC3CCCCC3C2)c1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline?
The InChIKey is HRVXIXDIMPNXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-2-9-21-18-11-16(19)10-17(12-18)20-8-7-14-5-3-4-6-15(14)13-20/h10-12,14-15H,2-9,13,19H2,1H3.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline has a molecular weight of 288.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline is sourced from PubChem (CID 80725023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).