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

C13H22ClNO3 — CID 171231868

IUPAC(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
SMILESCCOc1ccc([C@@H](N)CCCO)cc1OC.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-3-17-12-7-6-10(9-13(12)16-2)11(14)5-4-8-15;/h6-7,9,11,15H,3-5,8,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyNECRURPLSRXJIE-MERQFXBCSA-N
MW275.78 g/mol
LogP2.29
Rot. Bonds7

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

(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride (PubChem CID 171231868) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is (4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
PubChem CID171231868
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
SMILESCCOc1ccc([C@@H](N)CCCO)cc1OC.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-3-17-12-7-6-10(9-13(12)16-2)11(14)5-4-8-15;/h6-7,9,11,15H,3-5,8,14H2,1-2H3;1H/t11-;/m0./s1
InChIKeyNECRURPLSRXJIE-MERQFXBCSA-N
XLogP2.29
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
CID 171231816
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propan-1-ol
CID 67175570
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
(1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine
CID 171231818
(1S)-1-(3-ethoxy-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171230415
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318
(4S)-4-amino-4-(4-methoxy-3-methylphenyl)butan-1-ol;hydrochloride
CID 171233352
(4S)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171225064
(4R)-4-amino-4-(3-methoxy-4-methylphenyl)butan-1-ol;hydrochloride
CID 171205490

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride (CID 171231868) is (4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride is CCOc1ccc([C@@H](N)CCCO)cc1OC.Cl.
What is the InChIKey of (4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride?
The InChIKey is NECRURPLSRXJIE-MERQFXBCSA-N. The full InChI is InChI=1S/C13H21NO3.ClH/c1-3-17-12-7-6-10(9-13(12)16-2)11(14)5-4-8-15;/h6-7,9,11,15H,3-5,8,14H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride?
(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride has a molecular weight of 275.78 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171231868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).