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

C18H28N2 — CID 102728495

IUPAC1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(CN2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C18H28N2/c1-19-13-15-6-4-7-16(12-15)14-20-11-5-9-17-8-2-3-10-18(17)20/h4,6-7,12,17-19H,2-3,5,8-11,13-14H2,1H3/t17-,18-/m1/s1
InChIKeyPWGIAQDAZZDXCC-QZTJIDSGSA-N
MW272.44 g/mol
LogP3.56
Rot. Bonds4

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

1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine (PubChem CID 102728495) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine
PubChem CID102728495
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(CN2CCC[C@H]3CCCC[C@H]32)c1
InChIInChI=1S/C18H28N2/c1-19-13-15-6-4-7-16(12-15)14-20-11-5-9-17-8-2-3-10-18(17)20/h4,6-7,12,17-19H,2-3,5,8-11,13-14H2,1H3/t17-,18-/m1/s1
InChIKeyPWGIAQDAZZDXCC-QZTJIDSGSA-N
XLogP3.56
TPSA15.27 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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 82753134
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 65320691
3-[(2-cyclohexylpyrrolidin-1-yl)methyl]benzoic acid
CID 122028648
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-2-methylaniline
CID 102726820
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)phenyl]-N-methylmethanamine
CID 82752108
N-methyl-1-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 62439444
N-methyl-1-[3-[(4-methylazepan-1-yl)methyl]phenyl]methanamine
CID 55249216
3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
CID 117045351
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76928056
1-[5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)furan-2-yl]-N-methylmethanamine
CID 65324762
1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine (CID 102728495) is 1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine is CNCc1cccc(CN2CCC[C@H]3CCCC[C@H]32)c1.
What is the InChIKey of 1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine?
The InChIKey is PWGIAQDAZZDXCC-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H28N2/c1-19-13-15-6-4-7-16(12-15)14-20-11-5-9-17-8-2-3-10-18(17)20/h4,6-7,12,17-19H,2-3,5,8-11,13-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of 1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine?
1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine has a molecular weight of 272.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 102728495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).