2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride

C11H16Cl2N2O3 — CID 171258788

IUPAC2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride
SMILESCC(C)(C)[C@@H](N)c1c([N+](=O)[O-])ccc(Cl)c1O.Cl
InChIInChI=1S/C11H15ClN2O3.ClH/c1-11(2,3)10(13)8-7(14(16)17)5-4-6(12)9(8)15;/h4-5,10,15H,13H2,1-3H3;1H/t10-;/m0./s1
InChIKeyVKDOIENUWQXCOW-PPHPATTJSA-N
MW295.17 g/mol
LogP3.42
Rot. Bonds2

About 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride

2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride (PubChem CID 171258788) has the molecular formula C11H16Cl2N2O3 and a molecular weight of 295.17 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride
PubChem CID171258788
Molecular FormulaC11H16Cl2N2O3
Molecular Weight295.17 g/mol
Exact Mass294.05
IUPAC Name2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride
SMILESCC(C)(C)[C@@H](N)c1c([N+](=O)[O-])ccc(Cl)c1O.Cl
InChIInChI=1S/C11H15ClN2O3.ClH/c1-11(2,3)10(13)8-7(14(16)17)5-4-6(12)9(8)15;/h4-5,10,15H,13H2,1-3H3;1H/t10-;/m0./s1
InChIKeyVKDOIENUWQXCOW-PPHPATTJSA-N
XLogP3.42
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-2,2-difluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258754
2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258755
2-[(1R)-1-amino-2-hydroxyethyl]-6-chloro-3-nitrophenol
CID 131505079
2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol
CID 131383188
5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246414
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171255326
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid
CID 66511932
3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile
CID 66511895
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol
CID 171299266
(2R)-2-amino-2-(2,6-dichloro-3-nitrophenyl)ethanol
CID 66515503
(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131466473

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride (CID 171258788) is 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride is CC(C)(C)[C@@H](N)c1c([N+](=O)[O-])ccc(Cl)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride?
The InChIKey is VKDOIENUWQXCOW-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15ClN2O3.ClH/c1-11(2,3)10(13)8-7(14(16)17)5-4-6(12)9(8)15;/h4-5,10,15H,13H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride?
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride has a molecular weight of 295.17 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride is sourced from PubChem (CID 171258788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).