(4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride

C22H24ClNO3 — CID 171198482

IUPAC(4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride
SMILESCl.N[C@H](CCCO)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1
InChIInChI=1S/C22H23NO3.ClH/c23-20(12-7-15-24)17-13-14-21(25-18-8-3-1-4-9-18)22(16-17)26-19-10-5-2-6-11-19;/h1-6,8-11,13-14,16,20,24H,7,12,15,23H2;1H/t20-;/m1./s1
InChIKeyKFGGEJMXKKAVMZ-VEIFNGETSA-N
MW385.89 g/mol
LogP5.47
Rot. Bonds8

About (4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride

(4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride (PubChem CID 171198482) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is (4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride
PubChem CID171198482
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name(4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride
SMILESCl.N[C@H](CCCO)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1
InChIInChI=1S/C22H23NO3.ClH/c23-20(12-7-15-24)17-13-14-21(25-18-8-3-1-4-9-18)22(16-17)26-19-10-5-2-6-11-19;/h1-6,8-11,13-14,16,20,24H,7,12,15,23H2;1H/t20-;/m1./s1
InChIKeyKFGGEJMXKKAVMZ-VEIFNGETSA-N
XLogP5.47
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-3-(3,4-diphenoxyphenyl)propan-1-ol
CID 171198479
(1R)-1-(3,4-diphenoxyphenyl)-2-fluoroethanamine
CID 171217937
(1S)-1-(3,4-diphenoxyphenyl)propan-1-amine
CID 171217949
(1R)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171198444
(1S)-1-(3,4-diphenoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171217962
methyl (3S)-3-amino-3-(3,4-diphenoxyphenyl)propanoate
CID 171238957
(3R)-3-amino-3-(3,4-diphenoxyphenyl)-2,2-difluoropropan-1-ol
CID 171238973
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
methyl (2R)-2-amino-2-(3,4-diphenoxyphenyl)acetate;hydrochloride
CID 171217992
(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
(4S)-4-amino-4-(4-methoxy-3-methylphenyl)butan-1-ol;hydrochloride
CID 171233352

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride?
The IUPAC name of (4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride (CID 171198482) is (4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride is Cl.N[C@H](CCCO)c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1.
What is the InChIKey of (4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride?
The InChIKey is KFGGEJMXKKAVMZ-VEIFNGETSA-N. The full InChI is InChI=1S/C22H23NO3.ClH/c23-20(12-7-15-24)17-13-14-21(25-18-8-3-1-4-9-18)22(16-17)26-19-10-5-2-6-11-19;/h1-6,8-11,13-14,16,20,24H,7,12,15,23H2;1H/t20-;/m1./s1.
What are the key properties of (4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride?
(4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride has a molecular weight of 385.89 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-4-(3,4-diphenoxyphenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171198482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).