N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine

C18H27FN2 — CID 43620596

IUPACN-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCC3CCCCC3C2)c(F)c1
InChIInChI=1S/C18H27FN2/c1-2-20-12-14-7-8-18(17(19)11-14)21-10-9-15-5-3-4-6-16(15)13-21/h7-8,11,15-16,20H,2-6,9-10,12-13H2,1H3
InChIKeyDDRUFGSMOJCQTM-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.95
Rot. Bonds4

About N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine

N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine (PubChem CID 43620596) has the molecular formula C18H27FN2 and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine
PubChem CID43620596
Molecular FormulaC18H27FN2
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC NameN-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCC3CCCCC3C2)c(F)c1
InChIInChI=1S/C18H27FN2/c1-2-20-12-14-7-8-18(17(19)11-14)21-10-9-15-5-3-4-6-16(15)13-21/h7-8,11,15-16,20H,2-6,9-10,12-13H2,1H3
InChIKeyDDRUFGSMOJCQTM-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine 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

N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methylphenyl]methyl]ethanamine
CID 62121210
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methanol
CID 43620551
1-[4-(ethylaminomethyl)-2-fluorophenyl]-3-methylpiperidin-4-ol
CID 114679351
N-[[3-fluoro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499514
N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine
CID 64598197
N-[[3-fluoro-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 102961339
[1-[2-fluoro-4-(propylaminomethyl)phenyl]piperidin-3-yl]methanol
CID 43590500
7-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79096421
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine
CID 43620568
N,N-diethyl-1-[2-fluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-amine
CID 63164577
N-[[3-fluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methyl]ethanamine
CID 62775695
[1-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626609

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine (CID 43620596) is N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine is CCNCc1ccc(N2CCC3CCCCC3C2)c(F)c1.
What is the InChIKey of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine?
The InChIKey is DDRUFGSMOJCQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2/c1-2-20-12-14-7-8-18(17(19)11-14)21-10-9-15-5-3-4-6-16(15)13-21/h7-8,11,15-16,20H,2-6,9-10,12-13H2,1H3.
What are the key properties of N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine?
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine has a molecular weight of 290.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 43620596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).