3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal

C14H21NO2 — CID 117342881

IUPAC3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal
SMILESCc1ccc(C(C)CC=O)c(O)c1CN(C)C
InChIInChI=1S/C14H21NO2/c1-10-5-6-12(11(2)7-8-16)14(17)13(10)9-15(3)4/h5-6,8,11,17H,7,9H2,1-4H3
InChIKeyDPBKAEGHHHMHKT-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.45
Rot. Bonds5

About 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal

3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal (PubChem CID 117342881) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal
PubChem CID117342881
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal
SMILESCc1ccc(C(C)CC=O)c(O)c1CN(C)C
InChIInChI=1S/C14H21NO2/c1-10-5-6-12(11(2)7-8-16)14(17)13(10)9-15(3)4/h5-6,8,11,17H,7,9H2,1-4H3
InChIKeyDPBKAEGHHHMHKT-UHFFFAOYSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-3,4-dimethylphenyl)butanal
CID 117283131
3-[2-[(dimethylamino)methyl]phenyl]butanal
CID 117293878
2-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]acetic acid
CID 82392014
3-(2-hydroxy-4,5-dimethylphenyl)butanal
CID 117283147
6-(aminooxymethyl)-2-[(dimethylamino)methyl]-3-methylphenol
CID 117300664
3-(3-chloro-2-hydroxy-6-methylphenyl)butanal
CID 117303425
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(5-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanal
CID 117338481
3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde
CID 117282912
2-ethyl-3-methyl-6-propan-2-ylphenol
CID 141031385

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal (CID 117342881) is 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal is Cc1ccc(C(C)CC=O)c(O)c1CN(C)C.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal?
The InChIKey is DPBKAEGHHHMHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-5-6-12(11(2)7-8-16)14(17)13(10)9-15(3)4/h5-6,8,11,17H,7,9H2,1-4H3.
What are the key properties of 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal?
3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal has a molecular weight of 235.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal is sourced from PubChem (CID 117342881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).