(2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol

C18H28N2O — CID 103784052

IUPAC(2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol
SMILESCC(C)=CCN1CCC(N[C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C18H28N2O/c1-15(2)8-11-20-12-9-17(10-13-20)19-18(14-21)16-6-4-3-5-7-16/h3-8,17-19,21H,9-14H2,1-2H3/t18-/m1/s1
InChIKeyAJASJEABJROWAG-GOSISDBHSA-N
MW288.44 g/mol
LogP2.74
Rot. Bonds6

About (2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol (PubChem CID 103784052) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is (2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol
PubChem CID103784052
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name(2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol
SMILESCC(C)=CCN1CCC(N[C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C18H28N2O/c1-15(2)8-11-20-12-9-17(10-13-20)19-18(14-21)16-6-4-3-5-7-16/h3-8,17-19,21H,9-14H2,1-2H3/t18-/m1/s1
InChIKeyAJASJEABJROWAG-GOSISDBHSA-N
XLogP2.74
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[1-(2-methylpropyl)piperidin-4-yl]amino]-2-phenylethanol
CID 103783988
(2S)-2-(cyclopropylamino)-2-phenylethanol
CID 93471499
(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)amino]ethanol
CID 103784113
2-[[1-(4-aminobutan-2-yl)piperidin-4-yl]amino]-2-phenylethanol
CID 68776969
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 81381712
(2R)-2-[(1,2-dimethylpiperidin-4-yl)amino]-2-phenylethanol
CID 103788675
N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 81403840
1-ethyl-N-(1-phenylbutyl)piperidin-4-amine
CID 43224635
1-(3-methylbut-2-enyl)-N-(1-thiophen-3-ylethyl)piperidin-4-amine
CID 62841679
(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol
CID 114010168
(2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-phenylethanol
CID 95026932
2-[[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]methyl]phenol
CID 115617583

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol (CID 103784052) is (2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol is CC(C)=CCN1CCC(N[C@H](CO)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol?
The InChIKey is AJASJEABJROWAG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H28N2O/c1-15(2)8-11-20-12-9-17(10-13-20)19-18(14-21)16-6-4-3-5-7-16/h3-8,17-19,21H,9-14H2,1-2H3/t18-/m1/s1.
What are the key properties of (2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol has a molecular weight of 288.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 103784052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).