(1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol

C20H25NO4 — CID 171265338

IUPAC(1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
SMILESCOc1cc(OCc2ccccc2)c([C@@H](N)[C@@H](O)C2CC2)cc1OC
InChIInChI=1S/C20H25NO4/c1-23-17-10-15(19(21)20(22)14-8-9-14)16(11-18(17)24-2)25-12-13-6-4-3-5-7-13/h3-7,10-11,14,19-20,22H,8-9,12,21H2,1-2H3/t19-,20+/m1/s1
InChIKeyMAPIVPVCSRYKEQ-UXHICEINSA-N
MW343.42 g/mol
LogP3.05
Rot. Bonds8

About (1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol

(1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol (PubChem CID 171265338) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
PubChem CID171265338
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
SMILESCOc1cc(OCc2ccccc2)c([C@@H](N)[C@@H](O)C2CC2)cc1OC
InChIInChI=1S/C20H25NO4/c1-23-17-10-15(19(21)20(22)14-8-9-14)16(11-18(17)24-2)25-12-13-6-4-3-5-7-13/h3-7,10-11,14,19-20,22H,8-9,12,21H2,1-2H3/t19-,20+/m1/s1
InChIKeyMAPIVPVCSRYKEQ-UXHICEINSA-N
XLogP3.05
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S)-2-amino-1-cyclobutyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol
CID 171271013
(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
(1S,2R)-2-amino-1-cyclopropyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol
CID 171264853
(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171233973
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171214367
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 171214375
(1S,2R)-2-amino-1-cyclopentyl-2-(4-methoxy-3-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171264858
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4-methylpentan-1-amine
CID 171214368
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butane-1,4-diamine
CID 171214322
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214333

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol?
The IUPAC name of (1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol (CID 171265338) is (1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for (1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol?
The canonical SMILES for (1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol is COc1cc(OCc2ccccc2)c([C@@H](N)[C@@H](O)C2CC2)cc1OC.
What is the InChIKey of (1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol?
The InChIKey is MAPIVPVCSRYKEQ-UXHICEINSA-N. The full InChI is InChI=1S/C20H25NO4/c1-23-17-10-15(19(21)20(22)14-8-9-14)16(11-18(17)24-2)25-12-13-6-4-3-5-7-13/h3-7,10-11,14,19-20,22H,8-9,12,21H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of (1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol?
(1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol has a molecular weight of 343.42 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-cyclopropyl-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 171265338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).