(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride

C20H28ClNO4 — CID 171251150

IUPAC(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCOc1cc(OCc2ccccc2)c([C@H](N)C(C)(C)CO)cc1OC.Cl
InChIInChI=1S/C20H27NO4.ClH/c1-20(2,13-22)19(21)15-10-17(23-3)18(24-4)11-16(15)25-12-14-8-6-5-7-9-14;/h5-11,19,22H,12-13,21H2,1-4H3;1H/t19-;/m0./s1
InChIKeySUNXORRDQONTOI-FYZYNONXSA-N
MW381.90 g/mol
LogP3.72
Rot. Bonds8

About (3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride

(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171251150) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is (3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171251150
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Name(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCOc1cc(OCc2ccccc2)c([C@H](N)C(C)(C)CO)cc1OC.Cl
InChIInChI=1S/C20H27NO4.ClH/c1-20(2,13-22)19(21)15-10-17(23-3)18(24-4)11-16(15)25-12-14-8-6-5-7-9-14;/h5-11,19,22H,12-13,21H2,1-4H3;1H/t19-;/m0./s1
InChIKeySUNXORRDQONTOI-FYZYNONXSA-N
XLogP3.72
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312678
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311965
(3R)-3-amino-2,2-dimethyl-3-(2-phenylmethoxyphenyl)propan-1-ol
CID 171251128
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 171214375
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171214345
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
(S)-cyclopropyl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171233983
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ol
CID 171265334
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214333
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171214367
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butane-1,4-diamine
CID 171214322
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4-methylpentan-1-amine
CID 171214368

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride (CID 171251150) is (3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride is COc1cc(OCc2ccccc2)c([C@H](N)C(C)(C)CO)cc1OC.Cl.
What is the InChIKey of (3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is SUNXORRDQONTOI-FYZYNONXSA-N. The full InChI is InChI=1S/C20H27NO4.ClH/c1-20(2,13-22)19(21)15-10-17(23-3)18(24-4)11-16(15)25-12-14-8-6-5-7-9-14;/h5-11,19,22H,12-13,21H2,1-4H3;1H/t19-;/m0./s1.
What are the key properties of (3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171251150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).