(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride

C13H22Cl2N2O — CID 171250576

IUPAC(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCN(C)c1ccc([C@H](N)C(C)(C)CO)c(Cl)c1.Cl
InChIInChI=1S/C13H21ClN2O.ClH/c1-13(2,8-17)12(15)10-6-5-9(16(3)4)7-11(10)14;/h5-7,12,17H,8,15H2,1-4H3;1H/t12-;/m0./s1
InChIKeyOOUPRDJJLLPJFQ-YDALLXLXSA-N
MW293.24 g/mol
LogP2.85
Rot. Bonds4

About (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride

(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171250576) has the molecular formula C13H22Cl2N2O and a molecular weight of 293.24 g/mol. Its IUPAC name is (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171250576
Molecular FormulaC13H22Cl2N2O
Molecular Weight293.24 g/mol
Exact Mass292.11
IUPAC Name(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCN(C)c1ccc([C@H](N)C(C)(C)CO)c(Cl)c1.Cl
InChIInChI=1S/C13H21ClN2O.ClH/c1-13(2,8-17)12(15)10-6-5-9(16(3)4)7-11(10)14;/h5-7,12,17H,8,15H2,1-4H3;1H/t12-;/m0./s1
InChIKeyOOUPRDJJLLPJFQ-YDALLXLXSA-N
XLogP2.85
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol
CID 171243846
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3-chloro-N,N-dimethylaniline
CID 131256078
2-amino-2-[2-chloro-4-(dimethylamino)phenyl]ethanol
CID 130060474
methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171250566
(4R)-4-amino-4-[2-chloro-4-(dimethylamino)phenyl]butan-1-ol;hydrochloride
CID 171212662
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171232237
(3S)-3-amino-3-(2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 10330849
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212633
4-[(1S)-1-amino-3-fluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171232241
(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 131513048
(1S,2R)-2-amino-2-[2-chloro-4-(dimethylamino)phenyl]-1-cyclopropylethanol;hydrochloride
CID 171264677

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride (CID 171250576) is (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride is CN(C)c1ccc([C@H](N)C(C)(C)CO)c(Cl)c1.Cl.
What is the InChIKey of (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is OOUPRDJJLLPJFQ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H21ClN2O.ClH/c1-13(2,8-17)12(15)10-6-5-9(16(3)4)7-11(10)14;/h5-7,12,17H,8,15H2,1-4H3;1H/t12-;/m0./s1.
What are the key properties of (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride?
(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 293.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171250576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).