(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride

C20H26ClNO3 — CID 171233973

IUPAC(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride
SMILESCOc1cc(OCc2ccccc2)c([C@@H](N)CC2CC2)cc1OC.Cl
InChIInChI=1S/C20H25NO3.ClH/c1-22-19-11-16(17(21)10-14-8-9-14)18(12-20(19)23-2)24-13-15-6-4-3-5-7-15;/h3-7,11-12,14,17H,8-10,13,21H2,1-2H3;1H/t17-;/m0./s1
InChIKeyXHFMYUBTVLKKPK-LMOVPXPDSA-N
MW363.89 g/mol
LogP4.50
Rot. Bonds8

About (1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride

(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride (PubChem CID 171233973) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is (1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride
PubChem CID171233973
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Name(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride
SMILESCOc1cc(OCc2ccccc2)c([C@@H](N)CC2CC2)cc1OC.Cl
InChIInChI=1S/C20H25NO3.ClH/c1-22-19-11-16(17(21)10-14-8-9-14)18(12-20(19)23-2)24-13-15-6-4-3-5-7-15;/h3-7,11-12,14,17H,8-10,13,21H2,1-2H3;1H/t17-;/m0./s1
InChIKeyXHFMYUBTVLKKPK-LMOVPXPDSA-N
XLogP4.50
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-cyclopropyl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171233983
(1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
CID 171265338
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214333
1-[(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282985
(1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
CID 171271013
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171214345
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butane-1,4-diamine
CID 171214322
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 171214375
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4-methylpentan-1-amine
CID 171214368
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propanenitrile
CID 171260650
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171214367

Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of (1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride (CID 171233973) is (1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride is COc1cc(OCc2ccccc2)c([C@@H](N)CC2CC2)cc1OC.Cl.
What is the InChIKey of (1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride?
The InChIKey is XHFMYUBTVLKKPK-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H25NO3.ClH/c1-22-19-11-16(17(21)10-14-8-9-14)18(12-20(19)23-2)24-13-15-6-4-3-5-7-15;/h3-7,11-12,14,17H,8-10,13,21H2,1-2H3;1H/t17-;/m0./s1.
What are the key properties of (1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride?
(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride has a molecular weight of 363.89 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 171233973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).