2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol

C10H15NO — CID 58291890

IUPAC2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol
SMILES[2H][13C]([2H])([2H])C(O)([C@@H](N)c1ccccc1)[13C]([2H])([2H])[2H]
InChIInChI=1S/C10H15NO/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,9,12H,11H2,1-2H3/t9-/m0/s1/i1+1D3,2+1D3
InChIKeyFAKPSIGKWYUNJZ-NOHVQWCOSA-N
MW173.26 g/mol
LogP1.46
Rot. Bonds4

About 2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol

2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol (PubChem CID 58291890) has the molecular formula C10H15NO and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol.

Molecular Properties

Compound Name2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol
PubChem CID58291890
Molecular FormulaC10H15NO
Molecular Weight173.26 g/mol
Exact Mass173.16
IUPAC Name2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol
SMILES[2H][13C]([2H])([2H])C(O)([C@@H](N)c1ccccc1)[13C]([2H])([2H])[2H]
InChIInChI=1S/C10H15NO/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,9,12H,11H2,1-2H3/t9-/m0/s1/i1+1D3,2+1D3
InChIKeyFAKPSIGKWYUNJZ-NOHVQWCOSA-N
XLogP1.46
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol?
The IUPAC name of 2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol (CID 58291890) is 2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol.
What is the SMILES notation for 2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol?
The canonical SMILES for 2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol is [2H][13C]([2H])([2H])C(O)([C@@H](N)c1ccccc1)[13C]([2H])([2H])[2H].
What is the InChIKey of 2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol?
The InChIKey is FAKPSIGKWYUNJZ-NOHVQWCOSA-N. The full InChI is InChI=1S/C10H15NO/c1-10(2,12)9(11)8-6-4-3-5-7-8/h3-7,9,12H,11H2,1-2H3/t9-/m0/s1/i1+1D3,2+1D3.
What are the key properties of 2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol?
2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol has a molecular weight of 173.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(phenyl)methyl]-1,1,1,3,3,3-hexadeuterio(1,3-13C2)propan-2-ol is sourced from PubChem (CID 58291890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).