(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol

C19H33NO2 — CID 7013004

IUPAC(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CNC(C)(C)CC(C)(C)C)c(C)c1
InChIInChI=1S/C19H33NO2/c1-14-8-9-17(15(2)10-14)22-12-16(21)11-20-19(6,7)13-18(3,4)5/h8-10,16,20-21H,11-13H2,1-7H3/t16-/m0/s1
InChIKeySEPJUGHASWFWPQ-INIZCTEOSA-N
MW307.48 g/mol
LogP3.85
Rot. Bonds7

About (2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol

(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol (PubChem CID 7013004) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
PubChem CID7013004
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CNC(C)(C)CC(C)(C)C)c(C)c1
InChIInChI=1S/C19H33NO2/c1-14-8-9-17(15(2)10-14)22-12-16(21)11-20-19(6,7)13-18(3,4)5/h8-10,16,20-21H,11-13H2,1-7H3/t16-/m0/s1
InChIKeySEPJUGHASWFWPQ-INIZCTEOSA-N
XLogP3.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
CID 21237849
3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol
CID 106176538
1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol
CID 60897977
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
CID 112560473
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-2-methylpropan-1-ol
CID 13104426
1-(3-methoxyphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;hydrochloride
CID 2770265
1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211708
1-(2,4-dimethylphenoxy)-3-[(1-methylpyrazol-3-yl)amino]propan-2-ol
CID 79778480
1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61473977

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol (CID 7013004) is (2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol is Cc1ccc(OC[C@@H](O)CNC(C)(C)CC(C)(C)C)c(C)c1.
What is the InChIKey of (2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The InChIKey is SEPJUGHASWFWPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H33NO2/c1-14-8-9-17(15(2)10-14)22-12-16(21)11-20-19(6,7)13-18(3,4)5/h8-10,16,20-21H,11-13H2,1-7H3/t16-/m0/s1.
What are the key properties of (2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol has a molecular weight of 307.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol is sourced from PubChem (CID 7013004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).