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

C18H27N3 — CID 79929011

IUPACN-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine
SMILESCC1CN2CCCC2CN1c1ccc(CNC2CC2)cc1
InChIInChI=1S/C18H27N3/c1-14-12-20-10-2-3-18(20)13-21(14)17-8-4-15(5-9-17)11-19-16-6-7-16/h4-5,8-9,14,16,18-19H,2-3,6-7,10-13H2,1H3
InChIKeyCKWLHPMTHYXQHU-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.61
Rot. Bonds4

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

N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine (PubChem CID 79929011) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine
PubChem CID79929011
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC NameN-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine
SMILESCC1CN2CCCC2CN1c1ccc(CNC2CC2)cc1
InChIInChI=1S/C18H27N3/c1-14-12-20-10-2-3-18(20)13-21(14)17-8-4-15(5-9-17)11-19-16-6-7-16/h4-5,8-9,14,16,18-19H,2-3,6-7,10-13H2,1H3
InChIKeyCKWLHPMTHYXQHU-UHFFFAOYSA-N
XLogP2.61
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.61
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'}

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Related Compounds

3-methyl-2-(4-pyrrolidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922744
3-methyl-2-(4-propylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926456
N-[[4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 54885642
N-[[4-(2,5-dimethylmorpholin-4-yl)phenyl]methyl]cyclopropanamine
CID 43544881
3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79924076
N-[[4-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 79933512
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)phenyl]methyl]cyclopropanamine
CID 65319734
N-[[4-(4-methylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 63624297
N-[[4-(3-methylazetidin-1-yl)phenyl]methyl]cyclopropanamine
CID 106913366
N-methyl-1-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]methanamine
CID 79945683
2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 114064463
[2-methyl-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methanol
CID 79943471

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine (CID 79929011) is N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine is CC1CN2CCCC2CN1c1ccc(CNC2CC2)cc1.
What is the InChIKey of N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is CKWLHPMTHYXQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-14-12-20-10-2-3-18(20)13-21(14)17-8-4-15(5-9-17)11-19-16-6-7-16/h4-5,8-9,14,16,18-19H,2-3,6-7,10-13H2,1H3.
What are the key properties of N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine?
N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 285.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 79929011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).