(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol

C14H23NO3 — CID 70597929

IUPAC(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol
SMILESCOc1ccc(CC(C)(C)NC[C@H](O)CO)cc1
InChIInChI=1S/C14H23NO3/c1-14(2,15-9-12(17)10-16)8-11-4-6-13(18-3)7-5-11/h4-7,12,15-17H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyGWUAXRNEDQIAIT-LBPRGKRZSA-N
MW253.34 g/mol
LogP0.96
Rot. Bonds7

About (2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol

(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol (PubChem CID 70597929) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol
PubChem CID70597929
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol
SMILESCOc1ccc(CC(C)(C)NC[C@H](O)CO)cc1
InChIInChI=1S/C14H23NO3/c1-14(2,15-9-12(17)10-16)8-11-4-6-13(18-3)7-5-11/h4-7,12,15-17H,8-10H2,1-3H3/t12-/m0/s1
InChIKeyGWUAXRNEDQIAIT-LBPRGKRZSA-N
XLogP0.96
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-propan-2-yloxypropan-2-ol
CID 22640903
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-4-phenylbutan-2-ol
CID 22640950
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-methylphenoxy)propan-2-ol;hydrochloride
CID 22640931
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
CID 22640809
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]dec-9-en-2-ol
CID 22640829
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452
(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10296289
1-(2-chlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 22640862
(2R)-1-(2-ethylhexoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 59040453
1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 22640802
1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 18667766
N-(2,3-dihydroxypropyl)-2-(4-methoxyphenyl)acetamide
CID 66177096

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol (CID 70597929) is (2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol is COc1ccc(CC(C)(C)NC[C@H](O)CO)cc1.
What is the InChIKey of (2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol?
The InChIKey is GWUAXRNEDQIAIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,15-9-12(17)10-16)8-11-4-6-13(18-3)7-5-11/h4-7,12,15-17H,8-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol?
(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol has a molecular weight of 253.34 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 70597929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).