(2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol

C13H19NO — CID 10488470

IUPAC(2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol
SMILESCc1ccc(/C=N/[C@H](CO)C(C)C)cc1
InChIInChI=1S/C13H19NO/c1-10(2)13(9-15)14-8-12-6-4-11(3)5-7-12/h4-8,10,13,15H,9H2,1-3H3/b14-8+/t13-/m1/s1
InChIKeyQGZQSGLVYGBPPE-SJWLEHQBSA-N
MW205.30 g/mol
LogP2.43
Rot. Bonds4

About (2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol

(2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol (PubChem CID 10488470) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol
PubChem CID10488470
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol
SMILESCc1ccc(/C=N/[C@H](CO)C(C)C)cc1
InChIInChI=1S/C13H19NO/c1-10(2)13(9-15)14-8-12-6-4-11(3)5-7-12/h4-8,10,13,15H,9H2,1-3H3/b14-8+/t13-/m1/s1
InChIKeyQGZQSGLVYGBPPE-SJWLEHQBSA-N
XLogP2.43
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol (CID 10488470) is (2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol is Cc1ccc(/C=N/[C@H](CO)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol?
The InChIKey is QGZQSGLVYGBPPE-SJWLEHQBSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(2)13(9-15)14-8-12-6-4-11(3)5-7-12/h4-8,10,13,15H,9H2,1-3H3/b14-8+/t13-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol?
(2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol has a molecular weight of 205.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methylphenyl)methylideneamino]butan-1-ol is sourced from PubChem (CID 10488470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).