1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine

C18H28N2O — CID 65320691

IUPAC1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CN2CCCC3CCCC32)c1
InChIInChI=1S/C18H28N2O/c1-19-12-14-8-9-18(21-2)16(11-14)13-20-10-4-6-15-5-3-7-17(15)20/h8-9,11,15,17,19H,3-7,10,12-13H2,1-2H3
InChIKeyRBVZIHCOZKXTTR-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.18
Rot. Bonds5

About 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine

1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine (PubChem CID 65320691) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
PubChem CID65320691
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CN2CCCC3CCCC32)c1
InChIInChI=1S/C18H28N2O/c1-19-12-14-8-9-18(21-2)16(11-14)13-20-10-4-6-15-5-3-7-17(15)20/h8-9,11,15,17,19H,3-7,10,12-13H2,1-2H3
InChIKeyRBVZIHCOZKXTTR-UHFFFAOYSA-N
XLogP3.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Analyze 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
CID 102725578
1-[4-methoxy-3-[(2-propylpiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 83053445
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]ethanol
CID 65320149
1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine
CID 102728495
N-[[4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62019466
1-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]-N-methylmethanamine
CID 63219760
(4aS,8aR)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6962645
N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylcycloheptanamine
CID 62018728
N-[[2-methoxy-5-(methylaminomethyl)phenyl]methyl]-N-methylcyclohexanamine
CID 62017781
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
CID 107208571
[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 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine (CID 65320691) is 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine is CNCc1ccc(OC)c(CN2CCCC3CCCC32)c1.
What is the InChIKey of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
The InChIKey is RBVZIHCOZKXTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-19-12-14-8-9-18(21-2)16(11-14)13-20-10-4-6-15-5-3-7-17(15)20/h8-9,11,15,17,19H,3-7,10,12-13H2,1-2H3.
What are the key properties of 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine?
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine has a molecular weight of 288.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 65320691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).