4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde

C12H17NO2 — CID 104552443

IUPAC4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1N(C)C(C)CO
InChIInChI=1S/C12H17NO2/c1-9-6-11(8-15)4-5-12(9)13(3)10(2)7-14/h4-6,8,10,14H,7H2,1-3H3
InChIKeyBIJFLAZCAQYFMR-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.62
Rot. Bonds4

About 4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde

4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde (PubChem CID 104552443) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde
PubChem CID104552443
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1N(C)C(C)CO
InChIInChI=1S/C12H17NO2/c1-9-6-11(8-15)4-5-12(9)13(3)10(2)7-14/h4-6,8,10,14H,7H2,1-3H3
InChIKeyBIJFLAZCAQYFMR-UHFFFAOYSA-N
XLogP1.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde
CID 55040300
2-(4-amino-N,2-dimethylanilino)propan-1-ol
CID 104551064
4-[1-cyclopropylethyl(methyl)amino]-3-methylbenzaldehyde
CID 62120911
4-[ethyl(2-methylpropyl)amino]-3-methylbenzaldehyde
CID 62122123
2-(N-ethyl-4-formyl-2-methylanilino)-N-propan-2-ylacetamide
CID 62120917
4-[2-hydroxyethyl(propyl)amino]-3-methylbenzaldehyde
CID 62121260
2-(4-formyl-N,2-dimethylanilino)-N,N-dimethylacetamide
CID 55039909
2-(5-amino-N,2-dimethylanilino)propan-1-ol
CID 104551168
4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde
CID 71336306
4-[2-methoxyethyl(propan-2-yl)amino]-3-methylbenzaldehyde
CID 82951138
4-(N-ethyl-4-methylanilino)-3-methylbenzaldehyde
CID 63536813
4-[3-(diethylamino)propyl-ethylamino]-3-methylbenzaldehyde
CID 102994596

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde?
The IUPAC name of 4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde (CID 104552443) is 4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde?
The canonical SMILES for 4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1N(C)C(C)CO.
What is the InChIKey of 4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde?
The InChIKey is BIJFLAZCAQYFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-6-11(8-15)4-5-12(9)13(3)10(2)7-14/h4-6,8,10,14H,7H2,1-3H3.
What are the key properties of 4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde?
4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde has a molecular weight of 207.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde is sourced from PubChem (CID 104552443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).