(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol

C11H16N2O3 — CID 171245634

IUPAC(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
SMILESCC(C)(CO)[C@@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-11(2,7-14)10(12)8-5-3-4-6-9(8)13(15)16/h3-6,10,14H,7,12H2,1-2H3/t10-/m0/s1
InChIKeyPWWCYZUDWWXSPI-JTQLQIEISA-N
MW224.26 g/mol
LogP1.61
Rot. Bonds4

About (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol

(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol (PubChem CID 171245634) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
PubChem CID171245634
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
SMILESCC(C)(CO)[C@@H](N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-11(2,7-14)10(12)8-5-3-4-6-9(8)13(15)16/h3-6,10,14H,7,12H2,1-2H3/t10-/m0/s1
InChIKeyPWWCYZUDWWXSPI-JTQLQIEISA-N
XLogP1.61
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.61
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

(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]phenol;hydrochloride
CID 171246640
(1S)-2,2,3,3,3-pentafluoro-1-(2-nitrophenyl)propan-1-amine
CID 171311381
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
3-amino-3-(2-nitrophenyl)propan-1-ol;hydrochloride
CID 170874460
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248618
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248708

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol?
The IUPAC name of (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol (CID 171245634) is (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol?
The canonical SMILES for (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol is CC(C)(CO)[C@@H](N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol?
The InChIKey is PWWCYZUDWWXSPI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2,7-14)10(12)8-5-3-4-6-9(8)13(15)16/h3-6,10,14H,7,12H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol?
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol has a molecular weight of 224.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol is sourced from PubChem (CID 171245634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).