(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

C18H30N2O2 — CID 780135

IUPAC(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@H](O)COc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H30N2O2/c1-18(2,3)15-5-7-17(8-6-15)22-14-16(21)13-20-11-9-19(4)10-12-20/h5-8,16,21H,9-14H2,1-4H3/t16-/m0/s1
InChIKeyVKDWJPHTVIBFFE-INIZCTEOSA-N
MW306.45 g/mol
LogP1.97
Rot. Bonds5

About (2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 780135) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID780135
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(C[C@H](O)COc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H30N2O2/c1-18(2,3)15-5-7-17(8-6-15)22-14-16(21)13-20-11-9-19(4)10-12-20/h5-8,16,21H,9-14H2,1-4H3/t16-/m0/s1
InChIKeyVKDWJPHTVIBFFE-INIZCTEOSA-N
XLogP1.97
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
(2R)-1-(aziridin-1-yl)-3-[4-[2-[4-[(2S)-3-fluoro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 121399577
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 29404375
1-(4-methylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 2769804

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 780135) is (2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(C[C@H](O)COc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of (2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is VKDWJPHTVIBFFE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-18(2,3)15-5-7-17(8-6-15)22-14-16(21)13-20-11-9-19(4)10-12-20/h5-8,16,21H,9-14H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol?
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 306.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 780135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).