2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride

C16H27ClN2O4 — CID 45259676

IUPAC2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride
SMILESCNC(=O)COc1ccccc1OCC(O)C(C)NC(C)C.Cl
InChIInChI=1S/C16H26N2O4.ClH/c1-11(2)18-12(3)13(19)9-21-14-7-5-6-8-15(14)22-10-16(20)17-4;/h5-8,11-13,18-19H,9-10H2,1-4H3,(H,17,20);1H
InChIKeyFHXWAOQFVXTLER-UHFFFAOYSA-N
MW346.86 g/mol
LogP1.36
Rot. Bonds9

About 2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride

2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride (PubChem CID 45259676) has the molecular formula C16H27ClN2O4 and a molecular weight of 346.86 g/mol. Its IUPAC name is 2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride
PubChem CID45259676
Molecular FormulaC16H27ClN2O4
Molecular Weight346.86 g/mol
Exact Mass346.17
IUPAC Name2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride
SMILESCNC(=O)COc1ccccc1OCC(O)C(C)NC(C)C.Cl
InChIInChI=1S/C16H26N2O4.ClH/c1-11(2)18-12(3)13(19)9-21-14-7-5-6-8-15(14)22-10-16(20)17-4;/h5-8,11-13,18-19H,9-10H2,1-4H3,(H,17,20);1H
InChIKeyFHXWAOQFVXTLER-UHFFFAOYSA-N
XLogP1.36
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-hydroxypropoxy)phenoxy]-N-methylacetamide;propan-2-amine
CID 159900953
methanamine;1-(2-methoxyphenoxy)-3-(propan-2-ylamino)butan-2-ol;oxalic acid
CID 70043339
oxalic acid;(2R,3S)-1-phenoxy-3-(propan-2-ylamino)butan-2-ol
CID 90675134
tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium
CID 86308572
2-[2-[(2-hydroxypropylamino)methyl]phenoxy]-N-methylacetamide
CID 47397786
2-(2-bromophenoxy)-N-methylacetamide
CID 8024487
1-(2,3-dihydro-1H-inden-4-yloxy)-3-(propan-2-ylamino)butan-2-ol
CID 12912515
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-N-propan-2-ylacetamide
CID 78931532
2-[2-(methylamino)-2-oxoethoxy]benzamide
CID 2578374
N-methyl-2-[2-(methylaminomethyl)phenoxy]acetamide
CID 43277188
(2S)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 746811
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride (CID 45259676) is 2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride is CNC(=O)COc1ccccc1OCC(O)C(C)NC(C)C.Cl.
What is the InChIKey of 2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride?
The InChIKey is FHXWAOQFVXTLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4.ClH/c1-11(2)18-12(3)13(19)9-21-14-7-5-6-8-15(14)22-10-16(20)17-4;/h5-8,11-13,18-19H,9-10H2,1-4H3,(H,17,20);1H.
What are the key properties of 2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride?
2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 45259676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).