[2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine

C18H28N2O — CID 82752031

IUPAC[2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine
SMILESNCc1ccccc1OCCCN1CCC2CCCCC21
InChIInChI=1S/C18H28N2O/c19-14-16-7-2-4-9-18(16)21-13-5-11-20-12-10-15-6-1-3-8-17(15)20/h2,4,7,9,15,17H,1,3,5-6,8,10-14,19H2
InChIKeyXEXIRLNHPAKMJL-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.18
Rot. Bonds6

About [2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine

[2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine (PubChem CID 82752031) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is [2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine
PubChem CID82752031
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name[2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine
SMILESNCc1ccccc1OCCCN1CCC2CCCCC21
InChIInChI=1S/C18H28N2O/c19-14-16-7-2-4-9-18(16)21-13-5-11-20-12-10-15-6-1-3-8-17(15)20/h2,4,7,9,15,17H,1,3,5-6,8,10-14,19H2
InChIKeyXEXIRLNHPAKMJL-UHFFFAOYSA-N
XLogP3.18
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanamine
CID 54882055
2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]benzonitrile
CID 82752492
2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethoxy]aniline
CID 65319312
[2-[3-(4-ethoxypiperidin-1-yl)propoxy]phenyl]methanamine
CID 61218601
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-[2-(aminomethyl)phenoxy]ethanone
CID 65319049
[2-[2-(1-methylazetidin-3-yl)ethoxy]phenyl]methanamine
CID 84686072
2-[2-(2-cyclopentylpyrrolidin-1-yl)ethyl]aniline
CID 62495237
1-[2-[2-(aminomethyl)phenoxy]ethyl]piperidin-2-one
CID 43253927
[2-[3-(2-cyclopropylethoxy)propoxy]phenyl]methanamine
CID 114157324
[2-[3-(4-methylcyclohexyl)oxypropoxy]phenyl]methanamine
CID 43254199
1-(3-bromopropyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82749789
[2-[2-(2-methyl-1,4-oxazepan-4-yl)ethoxy]phenyl]methanamine
CID 62987404

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine?
The IUPAC name of [2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine (CID 82752031) is [2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine.
What is the SMILES notation for [2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine?
The canonical SMILES for [2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine is NCc1ccccc1OCCCN1CCC2CCCCC21.
What is the InChIKey of [2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine?
The InChIKey is XEXIRLNHPAKMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c19-14-16-7-2-4-9-18(16)21-13-5-11-20-12-10-15-6-1-3-8-17(15)20/h2,4,7,9,15,17H,1,3,5-6,8,10-14,19H2.
What are the key properties of [2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine?
[2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine has a molecular weight of 288.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine is sourced from PubChem (CID 82752031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).