(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride

C16H18ClNO3 — CID 171264931

IUPAC(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1cccc2c1OCO2)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H17NO3.ClH/c17-15(13(18)9-11-5-2-1-3-6-11)12-7-4-8-14-16(12)20-10-19-14;/h1-8,13,15,18H,9-10,17H2;1H/t13-,15+;/m0./s1
InChIKeyFJFPWICTCXPESS-NQQJLSKUSA-N
MW307.78 g/mol
LogP2.44
Rot. Bonds4

About (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171264931) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride
PubChem CID171264931
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1cccc2c1OCO2)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H17NO3.ClH/c17-15(13(18)9-11-5-2-1-3-6-11)12-7-4-8-14-16(12)20-10-19-14;/h1-8,13,15,18H,9-10,17H2;1H/t13-,15+;/m0./s1
InChIKeyFJFPWICTCXPESS-NQQJLSKUSA-N
XLogP2.44
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol
CID 171270594
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]phenol
CID 171261356
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,2-diol
CID 171261361
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(1R,2S)-1-amino-1-(1H-indol-4-yl)-3-phenylpropan-2-ol;hydrochloride
CID 171262573
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
CID 130857097
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride (CID 171264931) is (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride is Cl.N[C@H](c1cccc2c1OCO2)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is FJFPWICTCXPESS-NQQJLSKUSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c17-15(13(18)9-11-5-2-1-3-6-11)12-7-4-8-14-16(12)20-10-19-14;/h1-8,13,15,18H,9-10,17H2;1H/t13-,15+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171264931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).