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

C18H28N2O — CID 102725578

IUPAC[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H28N2O/c1-21-18-9-8-14(12-19)11-16(18)13-20-10-4-6-15-5-2-3-7-17(15)20/h8-9,11,15,17H,2-7,10,12-13,19H2,1H3/t15-,17-/m1/s1
InChIKeyMBLYRFACCYTDKC-NVXWUHKLSA-N
MW288.44 g/mol
LogP3.31
Rot. Bonds4

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

[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine (PubChem CID 102725578) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is [3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
PubChem CID102725578
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H28N2O/c1-21-18-9-8-14(12-19)11-16(18)13-20-10-4-6-15-5-2-3-7-17(15)20/h8-9,11,15,17H,2-7,10,12-13,19H2,1H3/t15-,17-/m1/s1
InChIKeyMBLYRFACCYTDKC-NVXWUHKLSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 65320691
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyphenyl]methanamine
CID 62018729
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-4-methoxyphenyl]methanamine
CID 115559132
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
CID 107208571
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol
CID 65320149
(4aS,8aR)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6962645
[2-methoxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341173
[4-methoxy-3-[(4-methoxypiperidin-1-yl)methyl]phenyl]methanamine
CID 62017605
[5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878335
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-4-methoxybenzenecarboximidamide
CID 82752619
[4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 62017644
1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678003

Frequently Asked Questions

What is the IUPAC name of [3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine?
The IUPAC name of [3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine (CID 102725578) is [3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine.
What is the SMILES notation for [3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine?
The canonical SMILES for [3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine is COc1ccc(CN)cc1CN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine?
The InChIKey is MBLYRFACCYTDKC-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H28N2O/c1-21-18-9-8-14(12-19)11-16(18)13-20-10-4-6-15-5-2-3-7-17(15)20/h8-9,11,15,17H,2-7,10,12-13,19H2,1H3/t15-,17-/m1/s1.
What are the key properties of [3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine?
[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine has a molecular weight of 288.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine is sourced from PubChem (CID 102725578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).