(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride

C19H26ClNO3 — CID 171230057

IUPAC(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
SMILESCCOc1cc([C@@H](N)CCCO)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C19H25NO3.ClH/c1-2-22-19-13-16(17(20)9-6-12-21)10-11-18(19)23-14-15-7-4-3-5-8-15;/h3-5,7-8,10-11,13,17,21H,2,6,9,12,14,20H2,1H3;1H/t17-;/m0./s1
InChIKeyMIQBGZSNZPPUSO-LMOVPXPDSA-N
MW351.87 g/mol
LogP3.86
Rot. Bonds9

About (4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride

(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride (PubChem CID 171230057) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is (4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
PubChem CID171230057
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Name(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
SMILESCCOc1cc([C@@H](N)CCCO)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C19H25NO3.ClH/c1-2-22-19-13-16(17(20)9-6-12-21)10-11-18(19)23-14-15-7-4-3-5-8-15;/h3-5,7-8,10-11,13,17,21H,2,6,9,12,14,20H2,1H3;1H/t17-;/m0./s1
InChIKeyMIQBGZSNZPPUSO-LMOVPXPDSA-N
XLogP3.86
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
CID 171230001
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
(3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171213030
(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171231868
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171210412
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171212991

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride (CID 171230057) is (4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride is CCOc1cc([C@@H](N)CCCO)ccc1OCc1ccccc1.Cl.
What is the InChIKey of (4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride?
The InChIKey is MIQBGZSNZPPUSO-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H25NO3.ClH/c1-2-22-19-13-16(17(20)9-6-12-21)10-11-18(19)23-14-15-7-4-3-5-8-15;/h3-5,7-8,10-11,13,17,21H,2,6,9,12,14,20H2,1H3;1H/t17-;/m0./s1.
What are the key properties of (4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride?
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride has a molecular weight of 351.87 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171230057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).