3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline

C17H26N2 — CID 65349982

IUPAC3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline
SMILESNc1cccc(CCN2CCCC3CCCCC32)c1
InChIInChI=1S/C17H26N2/c18-16-8-3-5-14(13-16)10-12-19-11-4-7-15-6-1-2-9-17(15)19/h3,5,8,13,15,17H,1-2,4,6-7,9-12,18H2
InChIKeyUQCVXWHTNSXLGZ-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.47
Rot. Bonds3

About 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline

3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline (PubChem CID 65349982) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline
PubChem CID65349982
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline
SMILESNc1cccc(CCN2CCCC3CCCCC32)c1
InChIInChI=1S/C17H26N2/c18-16-8-3-5-14(13-16)10-12-19-11-4-7-15-6-1-2-9-17(15)19/h3,5,8,13,15,17H,1-2,4,6-7,9-12,18H2
InChIKeyUQCVXWHTNSXLGZ-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline with MolForge

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Related Compounds

Nomifensine
CID 4528
(S)-Nomifensine
CID 55993
(+)-Nomifensine
CID 12884652
N-phenyl-1-(2-phenylethyl)-4-piperidinamine
CID 88890
5-Amino-1,2,3,4-tetrahydroisoquinoline
CID 16217499
4-[(2-Methylpiperidin-1-yl)methyl]aniline
CID 3159023
2-amino-N-cyclohexyl-N-methylbenzylamine
CID 93648
3-[4-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-but-1-ynyl]-phenylamine
CID 10780717
3-((S)-1-Propyl-piperidin-3-yl)-phenylamine
CID 10013665
4-(Piperidin-1-ylmethyl)aniline
CID 846150
4-[(4-Methylpiperidin-1-yl)methyl]aniline
CID 1084995
4-{2-[4-(3-Phenyl-propyl)-piperazin-1-yl]-ethyl}-phenylamine
CID 401850

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline?
The IUPAC name of 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline (CID 65349982) is 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline.
What is the SMILES notation for 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline?
The canonical SMILES for 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline is Nc1cccc(CCN2CCCC3CCCCC32)c1.
What is the InChIKey of 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline?
The InChIKey is UQCVXWHTNSXLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c18-16-8-3-5-14(13-16)10-12-19-11-4-7-15-6-1-2-9-17(15)19/h3,5,8,13,15,17H,1-2,4,6-7,9-12,18H2.
What are the key properties of 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline?
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline has a molecular weight of 258.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline is sourced from PubChem (CID 65349982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).