(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride

C11H16Cl2N2O3 — CID 171248618

IUPAC(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cc([N+](=O)[O-])ccc1Cl.Cl
InChIInChI=1S/C11H15ClN2O3.ClH/c1-11(2,6-15)10(13)8-5-7(14(16)17)3-4-9(8)12;/h3-5,10,15H,6,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyFMEMGUJSROISCK-PPHPATTJSA-N
MW295.17 g/mol
LogP2.69
Rot. Bonds4

About (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride

(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171248618) has the molecular formula C11H16Cl2N2O3 and a molecular weight of 295.17 g/mol. Its IUPAC name is (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171248618
Molecular FormulaC11H16Cl2N2O3
Molecular Weight295.17 g/mol
Exact Mass294.05
IUPAC Name(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCC(C)(CO)[C@@H](N)c1cc([N+](=O)[O-])ccc1Cl.Cl
InChIInChI=1S/C11H15ClN2O3.ClH/c1-11(2,6-15)10(13)8-5-7(14(16)17)3-4-9(8)12;/h3-5,10,15H,6,13H2,1-2H3;1H/t10-;/m0./s1
InChIKeyFMEMGUJSROISCK-PPHPATTJSA-N
XLogP2.69
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241895
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
CID 171206781
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634
(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine
CID 171226335
(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride (CID 171248618) is (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride is CC(C)(CO)[C@@H](N)c1cc([N+](=O)[O-])ccc1Cl.Cl.
What is the InChIKey of (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is FMEMGUJSROISCK-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15ClN2O3.ClH/c1-11(2,6-15)10(13)8-5-7(14(16)17)3-4-9(8)12;/h3-5,10,15H,6,13H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 295.17 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171248618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).