N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride

C18H32Cl3N3 — CID 22252291

IUPACN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride
SMILESCl.Cl.Cl.c1ccc(NCCCCN2CCN3CCCCC3C2)cc1
InChIInChI=1S/C18H29N3.3ClH/c1-2-8-17(9-3-1)19-11-5-7-12-20-14-15-21-13-6-4-10-18(21)16-20;;;/h1-3,8-9,18-19H,4-7,10-16H2;3*1H
InChIKeySNSJHLSKMMOYBK-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.31
Rot. Bonds6

About N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride

N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride (PubChem CID 22252291) has the molecular formula C18H32Cl3N3 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride.

Molecular Properties

Compound NameN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride
PubChem CID22252291
Molecular FormulaC18H32Cl3N3
Molecular Weight396.83 g/mol
Exact Mass395.17
IUPAC NameN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride
SMILESCl.Cl.Cl.c1ccc(NCCCCN2CCN3CCCCC3C2)cc1
InChIInChI=1S/C18H29N3.3ClH/c1-2-8-17(9-3-1)19-11-5-7-12-20-14-15-21-13-6-4-10-18(21)16-20;;;/h1-3,8-9,18-19H,4-7,10-16H2;3*1H
InChIKeySNSJHLSKMMOYBK-UHFFFAOYSA-N
XLogP4.31
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-piperidin-1-ylhexyl)aniline
CID 70509590
N-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-2-chloroaniline
CID 79924619
2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-(4-fluorophenyl)butanamide;dihydrochloride
CID 139945202
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-methylbutan-1-amine
CID 79943415
N-[3-(4-chloropiperidin-1-yl)propyl]aniline
CID 70511270
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
N-[3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]aniline
CID 79945632
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline
CID 79919026
4-fluoro-N-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]aniline
CID 63167577
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-tert-butylhexan-1-amine
CID 79945206
(8aS)-2-[4,4-bis(4-fluorophenyl)butyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1356088

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)butyl]aniline;trihydrochloride?
The IUPAC name of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride (CID 22252291) is N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride.
What is the SMILES notation for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride?
The canonical SMILES for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride is Cl.Cl.Cl.c1ccc(NCCCCN2CCN3CCCCC3C2)cc1.
What is the InChIKey of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride?
The InChIKey is SNSJHLSKMMOYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3.3ClH/c1-2-8-17(9-3-1)19-11-5-7-12-20-14-15-21-13-6-4-10-18(21)16-20;;;/h1-3,8-9,18-19H,4-7,10-16H2;3*1H.
What are the key properties of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride?
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butyl]aniline;trihydrochloride has a molecular weight of 396.83 g/mol, XLogP of 4.31, 6 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)butyl]aniline;trihydrochloride is sourced from PubChem (CID 22252291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).