4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol

C16H27NO2 — CID 95893669

IUPAC4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol
SMILESC[C@H](O)CN(C)Cc1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C16H27NO2/c1-13(18)11-17(4)12-15-7-5-14(6-8-15)9-10-16(2,3)19/h5-8,13,18-19H,9-12H2,1-4H3/t13-/m0/s1
InChIKeyGIAOGBGXZIPNEA-ZDUSSCGKSA-N
MW265.40 g/mol
LogP2.20
Rot. Bonds7

About 4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol

4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol (PubChem CID 95893669) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol
PubChem CID95893669
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol
SMILESC[C@H](O)CN(C)Cc1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C16H27NO2/c1-13(18)11-17(4)12-15-7-5-14(6-8-15)9-10-16(2,3)19/h5-8,13,18-19H,9-12H2,1-4H3/t13-/m0/s1
InChIKeyGIAOGBGXZIPNEA-ZDUSSCGKSA-N
XLogP2.20
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(hydroxymethyl)phenyl]methyl-methylamino]propan-2-ol
CID 110009104
1-[(4-ethoxyphenyl)methyl-methylamino]propan-2-ol
CID 62335072
4-[4-[[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl-methylamino]methyl]phenyl]-2-methylbutan-2-ol
CID 95897206
2-methyl-4-[4-[[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]methyl]phenyl]butan-2-ol
CID 70753429
(2S)-1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 106932749
1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 61422954
(2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol
CID 99783620
4-[4-(aminooxymethyl)phenyl]-2-methylbutan-2-ol
CID 117111157
1-[(2,6-dimethylphenyl)methyl-methylamino]propan-2-ol
CID 79006487
2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid
CID 105345659
3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54992271
1-[methyl-[[6-(methylamino)-3-pyridinyl]methyl]amino]propan-2-ol
CID 62337350

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol (CID 95893669) is 4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol is C[C@H](O)CN(C)Cc1ccc(CCC(C)(C)O)cc1.
What is the InChIKey of 4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol?
The InChIKey is GIAOGBGXZIPNEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27NO2/c1-13(18)11-17(4)12-15-7-5-14(6-8-15)9-10-16(2,3)19/h5-8,13,18-19H,9-12H2,1-4H3/t13-/m0/s1.
What are the key properties of 4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol?
4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol has a molecular weight of 265.40 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[(2S)-2-hydroxypropyl]-methylamino]methyl]phenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 95893669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).