(2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol

C13H21NO — CID 97358416

IUPAC(2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol
SMILESCc1cccc(C)c1CNCC[C@H](C)O
InChIInChI=1S/C13H21NO/c1-10-5-4-6-11(2)13(10)9-14-8-7-12(3)15/h4-6,12,14-15H,7-9H2,1-3H3/t12-/m0/s1
InChIKeyZXIXWBAEFMXJDK-LBPRGKRZSA-N
MW207.32 g/mol
LogP2.16
Rot. Bonds5

About (2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol

(2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol (PubChem CID 97358416) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol
PubChem CID97358416
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol
SMILESCc1cccc(C)c1CNCC[C@H](C)O
InChIInChI=1S/C13H21NO/c1-10-5-4-6-11(2)13(10)9-14-8-7-12(3)15/h4-6,12,14-15H,7-9H2,1-3H3/t12-/m0/s1
InChIKeyZXIXWBAEFMXJDK-LBPRGKRZSA-N
XLogP2.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol?
The IUPAC name of (2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol (CID 97358416) is (2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol.
What is the SMILES notation for (2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol?
The canonical SMILES for (2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol is Cc1cccc(C)c1CNCC[C@H](C)O.
What is the InChIKey of (2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol?
The InChIKey is ZXIXWBAEFMXJDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO/c1-10-5-4-6-11(2)13(10)9-14-8-7-12(3)15/h4-6,12,14-15H,7-9H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol?
(2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol has a molecular weight of 207.32 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2,6-dimethylphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 97358416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).