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

C17H26N2O — CID 107208571

IUPAC4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H26N2O/c1-20-17-11-15(18)9-8-14(17)12-19-10-4-6-13-5-2-3-7-16(13)19/h8-9,11,13,16H,2-7,10,12,18H2,1H3/t13-,16-/m1/s1
InChIKeyWZYRZPMMQKCCPD-CZUORRHYSA-N
MW274.41 g/mol
LogP3.43
Rot. Bonds3

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

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline (PubChem CID 107208571) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
PubChem CID107208571
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H26N2O/c1-20-17-11-15(18)9-8-14(17)12-19-10-4-6-13-5-2-3-7-16(13)19/h8-9,11,13,16H,2-7,10,12,18H2,1H3/t13-,16-/m1/s1
InChIKeyWZYRZPMMQKCCPD-CZUORRHYSA-N
XLogP3.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.43
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

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
CID 102725473
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-3-methoxyaniline
CID 107208396
3-methoxy-4-[(2-propylpiperidin-1-yl)methyl]aniline
CID 107208527
(4aS,8aR)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6962645
[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
CID 102725578
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
CID 82746595
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methoxyphenol
CID 82981783
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-5-methoxyaniline
CID 82750106
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
4-[(3-ethylpiperidin-1-yl)methyl]-3-methoxyaniline
CID 107208239
3-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 107208226
(4aS,8aS)-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11904820

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline?
The IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline (CID 107208571) is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline.
What is the SMILES notation for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline?
The canonical SMILES for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline is COc1cc(N)ccc1CN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline?
The InChIKey is WZYRZPMMQKCCPD-CZUORRHYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-20-17-11-15(18)9-8-14(17)12-19-10-4-6-13-5-2-3-7-16(13)19/h8-9,11,13,16H,2-7,10,12,18H2,1H3/t13-,16-/m1/s1.
What are the key properties of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline?
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline has a molecular weight of 274.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline is sourced from PubChem (CID 107208571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).