2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride

C21H30ClNO3 — CID 3076603

IUPAC2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride
SMILESCN(C)C(C)(C)COCC(O)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C21H29NO3.ClH/c1-21(2,22(3)4)16-24-15-20(23)18-10-12-19(13-11-18)25-14-17-8-6-5-7-9-17;/h5-13,20,23H,14-16H2,1-4H3;1H
InChIKeyNFYHHKCMRHRTPR-UHFFFAOYSA-N
MW379.93 g/mol
LogP4.08
Rot. Bonds9

About 2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride

2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride (PubChem CID 3076603) has the molecular formula C21H30ClNO3 and a molecular weight of 379.93 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride
PubChem CID3076603
Molecular FormulaC21H30ClNO3
Molecular Weight379.93 g/mol
Exact Mass379.19
IUPAC Name2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride
SMILESCN(C)C(C)(C)COCC(O)c1ccc(OCc2ccccc2)cc1.Cl
InChIInChI=1S/C21H29NO3.ClH/c1-21(2,22(3)4)16-24-15-20(23)18-10-12-19(13-11-18)25-14-17-8-6-5-7-9-17;/h5-13,20,23H,14-16H2,1-4H3;1H
InChIKeyNFYHHKCMRHRTPR-UHFFFAOYSA-N
XLogP4.08
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-1-(4-phenylmethoxyphenyl)ethanol
CID 13050554
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
N,4-dihydroxy-N-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanamide
CID 174676377
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
(1S)-2-[methyl-[3-(4-phenylmethoxyphenyl)propyl]amino]-1-phenylethanol
CID 70593836
3-hydroxy-3-(4-phenylmethoxyphenyl)propanal
CID 114795255
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
4-hydroxy-2-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 46843455
3-hydroxy-3-(4-phenylmethoxyphenyl)propanamide
CID 110024303

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride?
The IUPAC name of 2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride (CID 3076603) is 2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride?
The canonical SMILES for 2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride is CN(C)C(C)(C)COCC(O)c1ccc(OCc2ccccc2)cc1.Cl.
What is the InChIKey of 2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride?
The InChIKey is NFYHHKCMRHRTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3.ClH/c1-21(2,22(3)4)16-24-15-20(23)18-10-12-19(13-11-18)25-14-17-8-6-5-7-9-17;/h5-13,20,23H,14-16H2,1-4H3;1H.
What are the key properties of 2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride?
2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-methylpropoxy]-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride is sourced from PubChem (CID 3076603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).