(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol

C18H23NO3 — CID 171230054

IUPAC(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
SMILESCCOc1cc([C@@H](N)CCO)ccc1OCc1ccccc1
InChIInChI=1S/C18H23NO3/c1-2-21-18-12-15(16(19)10-11-20)8-9-17(18)22-13-14-6-4-3-5-7-14/h3-9,12,16,20H,2,10-11,13,19H2,1H3/t16-/m0/s1
InChIKeyVHQNUIDTETVVFK-INIZCTEOSA-N
MW301.39 g/mol
LogP3.05
Rot. Bonds8

About (3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol

(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol (PubChem CID 171230054) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
PubChem CID171230054
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
SMILESCCOc1cc([C@@H](N)CCO)ccc1OCc1ccccc1
InChIInChI=1S/C18H23NO3/c1-2-21-18-12-15(16(19)10-11-20)8-9-17(18)22-13-14-6-4-3-5-7-14/h3-9,12,16,20H,2,10-11,13,19H2,1H3/t16-/m0/s1
InChIKeyVHQNUIDTETVVFK-INIZCTEOSA-N
XLogP3.05
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
(3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171213030
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
CID 171230001
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propan-1-ol
CID 67175570
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171210412

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol?
The IUPAC name of (3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol (CID 171230054) is (3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol is CCOc1cc([C@@H](N)CCO)ccc1OCc1ccccc1.
What is the InChIKey of (3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol?
The InChIKey is VHQNUIDTETVVFK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-21-18-12-15(16(19)10-11-20)8-9-17(18)22-13-14-6-4-3-5-7-14/h3-9,12,16,20H,2,10-11,13,19H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol?
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol has a molecular weight of 301.39 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol is sourced from PubChem (CID 171230054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).