(1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride

C23H26ClNO2 — CID 171217962

IUPAC(1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1.Cl
InChIInChI=1S/C23H25NO2.ClH/c1-17(2)15-21(24)18-13-14-22(25-19-9-5-3-6-10-19)23(16-18)26-20-11-7-4-8-12-20;/h3-14,16-17,21H,15,24H2,1-2H3;1H/t21-;/m0./s1
InChIKeyUIQQVBHWRNKRTG-BOXHHOBZSA-N
MW383.92 g/mol
LogP6.74
Rot. Bonds7

About (1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride

(1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171217962) has the molecular formula C23H26ClNO2 and a molecular weight of 383.92 g/mol. Its IUPAC name is (1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171217962
Molecular FormulaC23H26ClNO2
Molecular Weight383.92 g/mol
Exact Mass383.17
IUPAC Name(1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1.Cl
InChIInChI=1S/C23H25NO2.ClH/c1-17(2)15-21(24)18-13-14-22(25-19-9-5-3-6-10-19)23(16-18)26-20-11-7-4-8-12-20;/h3-14,16-17,21H,15,24H2,1-2H3;1H/t21-;/m0./s1
InChIKeyUIQQVBHWRNKRTG-BOXHHOBZSA-N
XLogP6.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171198444
(1S)-1-(3,4-diphenoxyphenyl)propan-1-amine
CID 171217949
(1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride
CID 171220068
(1R)-1-(3,4-diphenoxyphenyl)-2-fluoroethanamine
CID 171217937
(4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride
CID 171198482
(3R)-3-amino-3-(3,4-diphenoxyphenyl)propan-1-ol
CID 171198479
(1R)-1-(3,4-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199339
methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
CID 171238957
(1R)-3-methyl-1-naphthalen-2-ylbutan-1-amine;hydrochloride
CID 171201317
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171210418
methyl (2R)-2-amino-2-(3,4-diphenoxyphenyl)acetate;hydrochloride
CID 171217992
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171234157

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride (CID 171217962) is (1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride is CC(C)C[C@H](N)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1.Cl.
What is the InChIKey of (1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is UIQQVBHWRNKRTG-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H25NO2.ClH/c1-17(2)15-21(24)18-13-14-22(25-19-9-5-3-6-10-19)23(16-18)26-20-11-7-4-8-12-20;/h3-14,16-17,21H,15,24H2,1-2H3;1H/t21-;/m0./s1.
What are the key properties of (1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
(1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 383.92 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171217962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).