3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine

C18H25N3 — CID 79916751

IUPAC3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccccc1CN1CCN2CCCCC2C1
InChIInChI=1S/C18H25N3/c19-10-5-8-16-6-1-2-7-17(16)14-20-12-13-21-11-4-3-9-18(21)15-20/h1-2,6-7,18H,3-4,9-15,19H2
InChIKeyLPTABYVKYHGNDU-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.67
Rot. Bonds2

About 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine

3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 79916751) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID79916751
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccccc1CN1CCN2CCCCC2C1
InChIInChI=1S/C18H25N3/c19-10-5-8-16-6-1-2-7-17(16)14-20-12-13-21-11-4-3-9-18(21)15-20/h1-2,6-7,18H,3-4,9-15,19H2
InChIKeyLPTABYVKYHGNDU-UHFFFAOYSA-N
XLogP1.67
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 55136618
3-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophen-2-yl]prop-2-yn-1-amine
CID 79935633
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79931950
2-[(2-methoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929865
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
3-[2-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-amine
CID 106588436
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79938287
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
CID 54969955
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)pyridin-2-amine
CID 79945516
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methylaniline
CID 79941262

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine (CID 79916751) is 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1ccccc1CN1CCN2CCCCC2C1.
What is the InChIKey of 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is LPTABYVKYHGNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c19-10-5-8-16-6-1-2-7-17(16)14-20-12-13-21-11-4-3-9-18(21)15-20/h1-2,6-7,18H,3-4,9-15,19H2.
What are the key properties of 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine?
3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 283.42 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79916751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).