2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol

C17H26N2O — CID 115617583

IUPAC2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol
SMILESCC(C)=CCN1CCC(NCc2ccccc2O)CC1
InChIInChI=1S/C17H26N2O/c1-14(2)7-10-19-11-8-16(9-12-19)18-13-15-5-3-4-6-17(15)20/h3-7,16,18,20H,8-13H2,1-2H3
InChIKeyVNEJRRWTGYBYLR-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.91
Rot. Bonds5

About 2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol

2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol (PubChem CID 115617583) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol
PubChem CID115617583
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol
SMILESCC(C)=CCN1CCC(NCc2ccccc2O)CC1
InChIInChI=1S/C17H26N2O/c1-14(2)7-10-19-11-8-16(9-12-19)18-13-15-5-3-4-6-17(15)20/h3-7,16,18,20H,8-13H2,1-2H3
InChIKeyVNEJRRWTGYBYLR-UHFFFAOYSA-N
XLogP2.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbut-2-enyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 43769320
1-(3-methylbut-2-enyl)-N-[(3-methyl-2-pyridinyl)methyl]piperidin-4-amine
CID 63306097
N-ethyl-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43755150
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 115885666
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 62538080
2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]phenol
CID 43628772
1-(3-methylbut-2-enyl)-N-[(2-methylpyrimidin-4-yl)methyl]piperidin-4-amine
CID 61015864
2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol
CID 114331588
cyclopropyl-[4-[(2-hydroxyphenyl)methylamino]piperidin-1-yl]methanone
CID 43747864
1-(3-methylbut-2-enyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-4-amine
CID 54912882
1-(3-methylbut-2-enyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 61282827
1-(3-methylbut-2-enyl)-N-prop-2-enylpiperidin-4-amine
CID 43755403

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol (CID 115617583) is 2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol is CC(C)=CCN1CCC(NCc2ccccc2O)CC1.
What is the InChIKey of 2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol?
The InChIKey is VNEJRRWTGYBYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14(2)7-10-19-11-8-16(9-12-19)18-13-15-5-3-4-6-17(15)20/h3-7,16,18,20H,8-13H2,1-2H3.
What are the key properties of 2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol?
2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol has a molecular weight of 274.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol is sourced from PubChem (CID 115617583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).