2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol

C19H31N3O — CID 15687088

IUPAC2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol
SMILESCc1c(CN2CCCCC2)cc(CN2CCCCC2)c(O)c1N
InChIInChI=1S/C19H31N3O/c1-15-16(13-21-8-4-2-5-9-21)12-17(19(23)18(15)20)14-22-10-6-3-7-11-22/h12,23H,2-11,13-14,20H2,1H3
InChIKeyIXAHVSSYXWSXRT-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.25
Rot. Bonds4

About 2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol

2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol (PubChem CID 15687088) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol
PubChem CID15687088
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol
SMILESCc1c(CN2CCCCC2)cc(CN2CCCCC2)c(O)c1N
InChIInChI=1S/C19H31N3O/c1-15-16(13-21-8-4-2-5-9-21)12-17(19(23)18(15)20)14-22-10-6-3-7-11-22/h12,23H,2-11,13-14,20H2,1H3
InChIKeyIXAHVSSYXWSXRT-UHFFFAOYSA-N
XLogP3.25
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine
CID 139658951
2-(azocan-1-ylmethyl)-4,6-dichlorophenol
CID 82977984
5-methyl-7-(piperidin-1-ylmethyl)quinolin-8-ol
CID 23765907
5,7-bis(piperidin-1-ylmethyl)quinolin-8-ol
CID 3470863
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
CID 70481407
4-anilino-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417336
3-amino-2,4,6-tris(morpholin-4-ylmethyl)phenol
CID 139658917
2-(aminomethyl)-6-[[1-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-4-benzyl-1,4,8-triazacycloundec-8-yl]methyl]-4-methylphenol
CID 170744267
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride
CID 70481406
4-[1-[3-(2,5-dihydropyrrol-1-ylmethyl)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]ethyl]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 149343885
5-hydroxy-8-methyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-quinolin-2-one
CID 23287798

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol?
The IUPAC name of 2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol (CID 15687088) is 2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol.
What is the SMILES notation for 2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol?
The canonical SMILES for 2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol is Cc1c(CN2CCCCC2)cc(CN2CCCCC2)c(O)c1N.
What is the InChIKey of 2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol?
The InChIKey is IXAHVSSYXWSXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-15-16(13-21-8-4-2-5-9-21)12-17(19(23)18(15)20)14-22-10-6-3-7-11-22/h12,23H,2-11,13-14,20H2,1H3.
What are the key properties of 2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol?
2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol has a molecular weight of 317.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-4,6-bis(piperidin-1-ylmethyl)phenol is sourced from PubChem (CID 15687088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).