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

C13H21ClN2O — CID 171243846

IUPAC(3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol
SMILESCN(C)c1ccc([C@@H](N)C(C)(C)CO)c(Cl)c1
InChIInChI=1S/C13H21ClN2O/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/t12-/m1/s1
InChIKeyKIEZXWMKCJAOME-GFCCVEGCSA-N
MW256.78 g/mol
LogP2.42
Rot. Bonds4

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

(3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol (PubChem CID 171243846) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol
PubChem CID171243846
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name(3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol
SMILESCN(C)c1ccc([C@@H](N)C(C)(C)CO)c(Cl)c1
InChIInChI=1S/C13H21ClN2O/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/t12-/m1/s1
InChIKeyKIEZXWMKCJAOME-GFCCVEGCSA-N
XLogP2.42
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171250576
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
(3S)-3-amino-3-(2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 10330849
(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-(5-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 131513048
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212633
(1S)-1-[2-chloro-4-(dimethylamino)phenyl]pentane-1,5-diamine
CID 171232219
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol?
The IUPAC name of (3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol (CID 171243846) is (3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol is CN(C)c1ccc([C@@H](N)C(C)(C)CO)c(Cl)c1.
What is the InChIKey of (3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol?
The InChIKey is KIEZXWMKCJAOME-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21ClN2O/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/t12-/m1/s1.
What are the key properties of (3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol?
(3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol has a molecular weight of 256.78 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 171243846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).