2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol

C18H28N2O — CID 115903837

IUPAC2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol
SMILESCc1cccc(CN2CCC(CN3CCCC3)CC2)c1O
InChIInChI=1S/C18H28N2O/c1-15-5-4-6-17(18(15)21)14-20-11-7-16(8-12-20)13-19-9-2-3-10-19/h4-6,16,21H,2-3,7-14H2,1H3
InChIKeyKOZUNSWJKYRULT-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.01
Rot. Bonds4

About 2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol

2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol (PubChem CID 115903837) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol
PubChem CID115903837
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol
SMILESCc1cccc(CN2CCC(CN3CCCC3)CC2)c1O
InChIInChI=1S/C18H28N2O/c1-15-5-4-6-17(18(15)21)14-20-11-7-16(8-12-20)13-19-9-2-3-10-19/h4-6,16,21H,2-3,7-14H2,1H3
InChIKeyKOZUNSWJKYRULT-UHFFFAOYSA-N
XLogP3.01
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol (CID 115903837) is 2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol is Cc1cccc(CN2CCC(CN3CCCC3)CC2)c1O.
What is the InChIKey of 2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol?
The InChIKey is KOZUNSWJKYRULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-15-5-4-6-17(18(15)21)14-20-11-7-16(8-12-20)13-19-9-2-3-10-19/h4-6,16,21H,2-3,7-14H2,1H3.
What are the key properties of 2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol?
2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol has a molecular weight of 288.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 115903837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).