[(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride

C9H13ClN2O — CID 139056126

IUPAC[(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride
SMILESC[C@@](O)(C(N)=[NH2+])c1ccccc1.[Cl-]
InChIInChI=1S/C9H12N2O.ClH/c1-9(12,8(10)11)7-5-3-2-4-6-7;/h2-6,12H,1H3,(H3,10,11);1H/t9-;/m0./s1
InChIKeyDPCMFPNQZOBWNP-FVGYRXGTSA-N
MW200.67 g/mol
LogP-3.99
Rot. Bonds2

About [(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride

[(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride (PubChem CID 139056126) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is [(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride
PubChem CID139056126
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC Name[(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride
SMILESC[C@@](O)(C(N)=[NH2+])c1ccccc1.[Cl-]
InChIInChI=1S/C9H12N2O.ClH/c1-9(12,8(10)11)7-5-3-2-4-6-7;/h2-6,12H,1H3,(H3,10,11);1H/t9-;/m0./s1
InChIKeyDPCMFPNQZOBWNP-FVGYRXGTSA-N
XLogP-3.99
TPSA71.84 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 5-3.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride?
The IUPAC name of [(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride (CID 139056126) is [(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride.
What is the SMILES notation for [(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride?
The canonical SMILES for [(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride is C[C@@](O)(C(N)=[NH2+])c1ccccc1.[Cl-].
What is the InChIKey of [(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride?
The InChIKey is DPCMFPNQZOBWNP-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H12N2O.ClH/c1-9(12,8(10)11)7-5-3-2-4-6-7;/h2-6,12H,1H3,(H3,10,11);1H/t9-;/m0./s1.
What are the key properties of [(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride?
[(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride has a molecular weight of 200.67 g/mol, XLogP of -3.99, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-2-hydroxy-2-phenylpropylidene]azanium chloride is sourced from PubChem (CID 139056126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).