3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol

C13H21NO2 — CID 130501755

IUPAC3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol
SMILESCC(C)(C)C(O)CNOCc1ccccc1
InChIInChI=1S/C13H21NO2/c1-13(2,3)12(15)9-14-16-10-11-7-5-4-6-8-11/h4-8,12,14-15H,9-10H2,1-3H3
InChIKeyVATQAXFCLQBGQS-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.11
Rot. Bonds5

About 3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol

3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol (PubChem CID 130501755) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol
PubChem CID130501755
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol
SMILESCC(C)(C)C(O)CNOCc1ccccc1
InChIInChI=1S/C13H21NO2/c1-13(2,3)12(15)9-14-16-10-11-7-5-4-6-8-11/h4-8,12,14-15H,9-10H2,1-3H3
InChIKeyVATQAXFCLQBGQS-UHFFFAOYSA-N
XLogP2.11
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(phenylmethoxyamino)propanoic acid
CID 21019710
2,2-difluoro-N-phenylmethoxyethanamine
CID 64974244
1-anilino-3,3-dimethylbutan-2-ol
CID 10607819
(2S)-3,3-dimethyl-1-phenylbutan-2-ol
CID 12689722
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
1-(4-fluorophenyl)-2-(phenylmethoxyamino)ethanol
CID 64974573
2-methoxy-2-methyl-N-phenylmethoxypropan-1-amine
CID 130611916
1,1,1-trifluoro-2-methyl-3-(phenylmethoxyamino)propan-2-ol
CID 130599420
3,3-dimethyl-1-[(2-methyl-2-phenylpropyl)amino]butan-2-ol
CID 113350453
3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552
3-fluoro-3-methyl-1-phenylmethoxybutan-2-ol
CID 14003288

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol?
The IUPAC name of 3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol (CID 130501755) is 3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol?
The canonical SMILES for 3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol is CC(C)(C)C(O)CNOCc1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol?
The InChIKey is VATQAXFCLQBGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)12(15)9-14-16-10-11-7-5-4-6-8-11/h4-8,12,14-15H,9-10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol?
3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol has a molecular weight of 223.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol is sourced from PubChem (CID 130501755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).