N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine

C17H26ClN3 — CID 81145900

IUPACN-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCN3CCCCC3C2)c(Cl)c1
InChIInChI=1S/C17H26ClN3/c1-2-19-12-14-6-7-17(16(18)11-14)21-10-9-20-8-4-3-5-15(20)13-21/h6-7,11,15,19H,2-5,8-10,12-13H2,1H3
InChIKeyGWRUZHAVTZFYMX-UHFFFAOYSA-N
MW307.87 g/mol
LogP3.12
Rot. Bonds4

About N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine

N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine (PubChem CID 81145900) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine
PubChem CID81145900
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC NameN-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCN3CCCCC3C2)c(Cl)c1
InChIInChI=1S/C17H26ClN3/c1-2-19-12-14-6-7-17(16(18)11-14)21-10-9-20-8-4-3-5-15(20)13-21/h6-7,11,15,19H,2-5,8-10,12-13H2,1H3
InChIKeyGWRUZHAVTZFYMX-UHFFFAOYSA-N
XLogP3.12
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 81149173
N-[[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-pyridinyl]methyl]ethanamine
CID 79925273
N-[[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorophenyl]methyl]ethanamine
CID 79916053
1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
CID 81148887
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine
CID 81159815
N-[[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 81152195
N-[[5-chloro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 114851073
(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol
CID 79935263
N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-chloro-3-pyridinyl]methyl]ethanamine
CID 63151278
1-[3-chloro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
CID 81144025
1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine
CID 81152611
1-[2-chloro-4-(ethylaminomethyl)phenyl]piperidine-2-carboxamide
CID 81148490

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine (CID 81145900) is N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine is CCNCc1ccc(N2CCN3CCCCC3C2)c(Cl)c1.
What is the InChIKey of N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine?
The InChIKey is GWRUZHAVTZFYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-2-19-12-14-6-7-17(16(18)11-14)21-10-9-20-8-4-3-5-15(20)13-21/h6-7,11,15,19H,2-5,8-10,12-13H2,1H3.
What are the key properties of N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine?
N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine has a molecular weight of 307.87 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine is sourced from PubChem (CID 81145900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).