(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol

C16H27NO3 — CID 39826278

IUPAC(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC[C@@H](O)CN[C@@H](C)C(C)(C)C)c1
InChIInChI=1S/C16H27NO3/c1-12(16(2,3)4)17-10-13(18)11-20-15-8-6-7-14(9-15)19-5/h6-9,12-13,17-18H,10-11H2,1-5H3/t12-,13-/m0/s1
InChIKeySJFGHCVUAJQKSY-STQMWFEESA-N
MW281.40 g/mol
LogP2.46
Rot. Bonds7

About (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol

(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol (PubChem CID 39826278) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
PubChem CID39826278
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OC[C@@H](O)CN[C@@H](C)C(C)(C)C)c1
InChIInChI=1S/C16H27NO3/c1-12(16(2,3)4)17-10-13(18)11-20-15-8-6-7-14(9-15)19-5/h6-9,12-13,17-18H,10-11H2,1-5H3/t12-,13-/m0/s1
InChIKeySJFGHCVUAJQKSY-STQMWFEESA-N
XLogP2.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(1-hydroxypropan-2-ylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 60909725
2-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylpropanamide
CID 61219801
4-[2-hydroxy-3-[1-(3-methoxyphenoxy)propan-2-ylamino]propoxy]phenol
CID 70552130
1-(3-methoxyphenoxy)-3-(1-methylsulfonylpropan-2-ylamino)propan-2-ol
CID 64642037
1-[1-(furan-2-yl)ethylamino]-3-(3-methoxyphenoxy)propan-2-ol
CID 60909460
1-(3-methoxyphenoxy)-5-methylhexan-2-ol
CID 157099262
1-(3-methoxyphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;hydrochloride
CID 2770265
1-(4-bromophenoxy)-3-(3,3-dimethylbutan-2-ylamino)propan-2-ol
CID 115627467
3-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-4-methoxybutan-1-ol
CID 106159850
1-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-2-methylbutan-2-ol
CID 65111868
1-(3-methoxyphenoxy)-3-(1-thiophen-3-ylethylamino)propan-2-ol
CID 62841183
1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 115406734

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol (CID 39826278) is (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol is COc1cccc(OC[C@@H](O)CN[C@@H](C)C(C)(C)C)c1.
What is the InChIKey of (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol?
The InChIKey is SJFGHCVUAJQKSY-STQMWFEESA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(16(2,3)4)17-10-13(18)11-20-15-8-6-7-14(9-15)19-5/h6-9,12-13,17-18H,10-11H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol?
(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol has a molecular weight of 281.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 39826278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).