[1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol

C21H33N3O — CID 109395470

IUPAC[1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2ccc(CNC3CCN4CCCC4C3)cc2)CC1
InChIInChI=1S/C21H33N3O/c25-16-18-7-11-24(12-8-18)20-5-3-17(4-6-20)15-22-19-9-13-23-10-1-2-21(23)14-19/h3-6,18-19,21-22,25H,1-2,7-16H2
InChIKeyHKRVFBYVUVYWTR-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.61
Rot. Bonds5

About [1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol

[1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol (PubChem CID 109395470) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is [1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol
PubChem CID109395470
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name[1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2ccc(CNC3CCN4CCCC4C3)cc2)CC1
InChIInChI=1S/C21H33N3O/c25-16-18-7-11-24(12-8-18)20-5-3-17(4-6-20)15-22-19-9-13-23-10-1-2-21(23)14-19/h3-6,18-19,21-22,25H,1-2,7-16H2
InChIKeyHKRVFBYVUVYWTR-UHFFFAOYSA-N
XLogP2.61
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[1-[4-[[(3-ethylcyclopentyl)amino]methyl]phenyl]piperidin-4-yl]methanol
CID 111466478
N-[(4-fluorophenyl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-amine
CID 156782389
N-[(3-bromo-4-chlorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 83235904
N-(pyridin-3-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728477
[1-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 110905943
N-[[4-(4-ethylpiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 61422129
3-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]benzamide
CID 78921069
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112731894
N-[[4-(4-methylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 63624297
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol
CID 78916565
cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide
CID 99789288
N-[(4-bromophenyl)methyl]-1-cyclopentylpiperidin-4-amine
CID 90423096

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol (CID 109395470) is [1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol is OCC1CCN(c2ccc(CNC3CCN4CCCC4C3)cc2)CC1.
What is the InChIKey of [1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol?
The InChIKey is HKRVFBYVUVYWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c25-16-18-7-11-24(12-8-18)20-5-3-17(4-6-20)15-22-19-9-13-23-10-1-2-21(23)14-19/h3-6,18-19,21-22,25H,1-2,7-16H2.
What are the key properties of [1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol?
[1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 343.51 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 109395470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).