2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol

C13H17N3O — CID 115065578

IUPAC2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol
SMILESOc1ccccc1CC1=NC2CCNCC2N1
InChIInChI=1S/C13H17N3O/c17-12-4-2-1-3-9(12)7-13-15-10-5-6-14-8-11(10)16-13/h1-4,10-11,14,17H,5-8H2,(H,15,16)
InChIKeyBOUYCZYFTRKMDI-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.67
Rot. Bonds2

About 2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol

2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol (PubChem CID 115065578) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol.

Molecular Properties

Compound Name2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol
PubChem CID115065578
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol
SMILESOc1ccccc1CC1=NC2CCNCC2N1
InChIInChI=1S/C13H17N3O/c17-12-4-2-1-3-9(12)7-13-15-10-5-6-14-8-11(10)16-13/h1-4,10-11,14,17H,5-8H2,(H,15,16)
InChIKeyBOUYCZYFTRKMDI-UHFFFAOYSA-N
XLogP0.67
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyrrolidin-3-ylmethyl)phenol
CID 82599560
2-[(piperidin-4-ylmethylamino)methyl]phenol
CID 114331586
2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridine
CID 115065500
2-(1,4,7,10,13-pentazacyclopentadec-2-ylmethyl)phenol
CID 21338454
2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol
CID 175050449
3-[(2-hydroxyphenyl)methyl]-5-pyrrolidin-3-yl-1,3-oxazolidin-2-one
CID 115065131
2-(azetidin-3-ylmethyl)phenol;hydrochloride
CID 170913706
2-[(2-piperidin-3-yl-4,5-dihydro-1,3-oxazol-4-yl)methyl]phenol
CID 115061904
2-[(2-methylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[4,5-c]pyridine
CID 115065571
5-[(2-hydroxyphenyl)methyl]azepan-4-one
CID 84684800
2-(cyclopropylmethyl)phenol
CID 23014132
2-[(3-piperidin-3-ylimidazo[4,5-b]pyridin-2-yl)methyl]phenol
CID 117165211

Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol?
The IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol (CID 115065578) is 2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol.
What is the SMILES notation for 2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol?
The canonical SMILES for 2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol is Oc1ccccc1CC1=NC2CCNCC2N1.
What is the InChIKey of 2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol?
The InChIKey is BOUYCZYFTRKMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c17-12-4-2-1-3-9(12)7-13-15-10-5-6-14-8-11(10)16-13/h1-4,10-11,14,17H,5-8H2,(H,15,16).
What are the key properties of 2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol?
2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol has a molecular weight of 231.30 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,6,7,7a-hexahydro-3H-imidazo[4,5-c]pyridin-2-ylmethyl)phenol is sourced from PubChem (CID 115065578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).