N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine

C17H27N3 — CID 79942869

IUPACN-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCN3CCCC3C2)cc1
InChIInChI=1S/C17H27N3/c1-2-9-18-13-15-5-7-16(8-6-15)20-12-11-19-10-3-4-17(19)14-20/h5-8,17-18H,2-4,9-14H2,1H3
InChIKeyWBZZZFCAZLJGFE-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.47
Rot. Bonds5

About N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine

N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine (PubChem CID 79942869) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine
PubChem CID79942869
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC NameN-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCN3CCCC3C2)cc1
InChIInChI=1S/C17H27N3/c1-2-9-18-13-15-5-7-16(8-6-15)20-12-11-19-10-3-4-17(19)14-20/h5-8,17-18H,2-4,9-14H2,1H3
InChIKeyWBZZZFCAZLJGFE-UHFFFAOYSA-N
XLogP2.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine 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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-pyridinyl]methyl]propan-1-amine
CID 79945267
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluoro-4-pyridinyl]methyl]propan-1-amine
CID 105390138
N-[[4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 64597384
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
2-(4-tert-butylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930919
N-[[4-(3-propylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913306
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 62368802
N-[[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 79924400
N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913300
N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine
CID 81145900
N-[[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 63151751
N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913287

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine (CID 79942869) is N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCN3CCCC3C2)cc1.
What is the InChIKey of N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine?
The InChIKey is WBZZZFCAZLJGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-2-9-18-13-15-5-7-16(8-6-15)20-12-11-19-10-3-4-17(19)14-20/h5-8,17-18H,2-4,9-14H2,1H3.
What are the key properties of N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine?
N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 79942869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).