[(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium

C15H26N2O — CID 87107021

IUPAC[(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CNC(C)(C)CO
InChIInChI=1S/C15H26N2O/c1-12(10-17-15(2,3)11-18)14(16-4)13-8-6-5-7-9-13/h5-9,12,14,17-18H,4,10-11,16H2,1-3H3/t12-,14+/m0/s1
InChIKeyPGLVXNBBJFQCOR-GXTWGEPZSA-N
MW250.39 g/mol
LogP1.08
Rot. Bonds7

About [(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium

[(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium (PubChem CID 87107021) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is [(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium.

Molecular Properties

Compound Name[(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium
PubChem CID87107021
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name[(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CNC(C)(C)CO
InChIInChI=1S/C15H26N2O/c1-12(10-17-15(2,3)11-18)14(16-4)13-8-6-5-7-9-13/h5-9,12,14,17-18H,4,10-11,16H2,1-3H3/t12-,14+/m0/s1
InChIKeyPGLVXNBBJFQCOR-GXTWGEPZSA-N
XLogP1.08
TPSA48.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium
CID 87106541
hydron;2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropan-1-ol;chloride
CID 67107982
[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium
CID 87106757
2-methyl-2-(1-phenylethylamino)propan-1-ol
CID 60720568
2-methyl-N-(2-phenylpropyl)butan-2-amine
CID 17207092
2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-1-ol
CID 52904788
2-[[2-[[(1S)-1,2-diphenylethyl]amino]-2-methylpropyl]amino]-2-methylpropan-1-ol
CID 92574114
2-methyl-2-[(3-methyl-2-phenylbutyl)amino]butan-1-ol
CID 107876200
N-(1-hydroxy-2-methylpropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686473
benzoic acid;2-methyl-2-(propylamino)propan-1-ol
CID 23615826
2,2-difluoro-3-[(2-methyl-1-phenylpropyl)amino]propan-1-ol
CID 104860585
2,2-dimethyl-3,3-diphenylpropan-1-ol
CID 15315706

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium?
The IUPAC name of [(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium (CID 87107021) is [(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium.
What is the SMILES notation for [(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium?
The canonical SMILES for [(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium is [CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CNC(C)(C)CO.
What is the InChIKey of [(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium?
The InChIKey is PGLVXNBBJFQCOR-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H26N2O/c1-12(10-17-15(2,3)11-18)14(16-4)13-8-6-5-7-9-13/h5-9,12,14,17-18H,4,10-11,16H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of [(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium?
[(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium has a molecular weight of 250.39 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium is sourced from PubChem (CID 87107021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).