(2R)-4-isocyano-4-phenylbutan-2-ol

C11H13NO — CID 138967605

IUPAC(2R)-4-isocyano-4-phenylbutan-2-ol
SMILES[C-]#[N+]C(C[C@@H](C)O)c1ccccc1
InChIInChI=1S/C11H13NO/c1-9(13)8-11(12-2)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1H3/t9-,11?/m1/s1
InChIKeyXTRZILLWASSWQK-BFHBGLAWSA-N
MW175.23 g/mol
LogP2.42
Rot. Bonds3

About (2R)-4-isocyano-4-phenylbutan-2-ol

(2R)-4-isocyano-4-phenylbutan-2-ol (PubChem CID 138967605) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (2R)-4-isocyano-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R)-4-isocyano-4-phenylbutan-2-ol
PubChem CID138967605
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(2R)-4-isocyano-4-phenylbutan-2-ol
SMILES[C-]#[N+]C(C[C@@H](C)O)c1ccccc1
InChIInChI=1S/C11H13NO/c1-9(13)8-11(12-2)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1H3/t9-,11?/m1/s1
InChIKeyXTRZILLWASSWQK-BFHBGLAWSA-N
XLogP2.42
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-Amino-2-phenylethanol
CID 92466
(R)-beta-aminophenethyl alcohol
CID 2724025
1-Propanol, 3-amino-3-phenyl-
CID 203500
3-Amino-2,2-dimethyl-3-phenylpropan-1-ol
CID 10103748
2-Amino-2-phenylethan-1-ol
CID 134797
3(S)-Amino-4-phenyl-butan-2(S)-OL
CID 13949633
(S,S)-3-Azido-3-phenyl-1,2-propanediol
CID 146643
(R,R)-3-Azido-3-phenyl-1,2-propanediol
CID 154214
4-Amino-2-methyl-4-phenylbutan-2-ol
CID 26748
(S)-1-Phenyl-3-propanolamine
CID 2734520
(R)-1-Phenyl-3-propanolamine
CID 7016858
(2R)-2-(dimethylamino)-3-phenylpropan-1-ol
CID 13148461

Frequently Asked Questions

What is the IUPAC name of (2R)-4-isocyano-4-phenylbutan-2-ol?
The IUPAC name of (2R)-4-isocyano-4-phenylbutan-2-ol (CID 138967605) is (2R)-4-isocyano-4-phenylbutan-2-ol.
What is the SMILES notation for (2R)-4-isocyano-4-phenylbutan-2-ol?
The canonical SMILES for (2R)-4-isocyano-4-phenylbutan-2-ol is [C-]#[N+]C(C[C@@H](C)O)c1ccccc1.
What is the InChIKey of (2R)-4-isocyano-4-phenylbutan-2-ol?
The InChIKey is XTRZILLWASSWQK-BFHBGLAWSA-N. The full InChI is InChI=1S/C11H13NO/c1-9(13)8-11(12-2)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1H3/t9-,11?/m1/s1.
What are the key properties of (2R)-4-isocyano-4-phenylbutan-2-ol?
(2R)-4-isocyano-4-phenylbutan-2-ol has a molecular weight of 175.23 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-isocyano-4-phenylbutan-2-ol is sourced from PubChem (CID 138967605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).