(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride

C18H24ClNO3 — CID 171269893

IUPAC(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
SMILESCCOc1cc([C@H](N)[C@@H](C)O)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C18H23NO3.ClH/c1-3-21-17-11-15(18(19)13(2)20)9-10-16(17)22-12-14-7-5-4-6-8-14;/h4-11,13,18,20H,3,12,19H2,1-2H3;1H/t13-,18-;/m1./s1
InChIKeyYYFSEKJLVYTMNY-QRGZVCNKSA-N
MW337.85 g/mol
LogP3.47
Rot. Bonds7

About (1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride (PubChem CID 171269893) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
PubChem CID171269893
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
SMILESCCOc1cc([C@H](N)[C@@H](C)O)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C18H23NO3.ClH/c1-3-21-17-11-15(18(19)13(2)20)9-10-16(17)22-12-14-7-5-4-6-8-14;/h4-11,13,18,20H,3,12,19H2,1-2H3;1H/t13-,18-;/m1./s1
InChIKeyYYFSEKJLVYTMNY-QRGZVCNKSA-N
XLogP3.47
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156
(S)-cyclopropyl-(3-ethoxy-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171230032
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66512660

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride (CID 171269893) is (1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride is CCOc1cc([C@H](N)[C@@H](C)O)ccc1OCc1ccccc1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride?
The InChIKey is YYFSEKJLVYTMNY-QRGZVCNKSA-N. The full InChI is InChI=1S/C18H23NO3.ClH/c1-3-21-17-11-15(18(19)13(2)20)9-10-16(17)22-12-14-7-5-4-6-8-14;/h4-11,13,18,20H,3,12,19H2,1-2H3;1H/t13-,18-;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride has a molecular weight of 337.85 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride is sourced from PubChem (CID 171269893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).