2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine

C18H28N2 — CID 102726874

IUPAC2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine
SMILESNCCc1ccc(CN2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C18H28N2/c19-12-11-15-7-9-16(10-8-15)14-20-13-3-5-17-4-1-2-6-18(17)20/h7-10,17-18H,1-6,11-14,19H2/t17-,18-/m1/s1
InChIKeyONQLWBJTJJYCIX-QZTJIDSGSA-N
MW272.44 g/mol
LogP3.34
Rot. Bonds4

About 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine

2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine (PubChem CID 102726874) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine
PubChem CID102726874
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine
SMILESNCCc1ccc(CN2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C18H28N2/c19-12-11-15-7-9-16(10-8-15)14-20-13-3-5-17-4-1-2-6-18(17)20/h7-10,17-18H,1-6,11-14,19H2/t17-,18-/m1/s1
InChIKeyONQLWBJTJJYCIX-QZTJIDSGSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine with MolForge

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Related Compounds

1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798
[5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878335
4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
1-[(4-propan-2-ylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58659517
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-N,N-diethylaniline
CID 2846006
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline
CID 102726820
[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-2-pyridinyl]methanamine
CID 63888042
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-fluorophenol
CID 107694123
[5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-pyridinyl]hydrazine
CID 102728191
2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339702
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 103758407

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine?
The IUPAC name of 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine (CID 102726874) is 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine is NCCc1ccc(CN2CCC[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine?
The InChIKey is ONQLWBJTJJYCIX-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H28N2/c19-12-11-15-7-9-16(10-8-15)14-20-13-3-5-17-4-1-2-6-18(17)20/h7-10,17-18H,1-6,11-14,19H2/t17-,18-/m1/s1.
What are the key properties of 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine?
2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine has a molecular weight of 272.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]ethanamine is sourced from PubChem (CID 102726874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).