3-[2-[(dimethylamino)methyl]phenyl]butanal

C13H19NO — CID 117293878

IUPAC3-[2-[(dimethylamino)methyl]phenyl]butanal
SMILESCC(CC=O)c1ccccc1CN(C)C
InChIInChI=1S/C13H19NO/c1-11(8-9-15)13-7-5-4-6-12(13)10-14(2)3/h4-7,9,11H,8,10H2,1-3H3
InChIKeyKNOGVRXCCINGRG-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.44
Rot. Bonds5

About 3-[2-[(dimethylamino)methyl]phenyl]butanal

3-[2-[(dimethylamino)methyl]phenyl]butanal (PubChem CID 117293878) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]phenyl]butanal.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]phenyl]butanal
PubChem CID117293878
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-[2-[(dimethylamino)methyl]phenyl]butanal
SMILESCC(CC=O)c1ccccc1CN(C)C
InChIInChI=1S/C13H19NO/c1-11(8-9-15)13-7-5-4-6-12(13)10-14(2)3/h4-7,9,11H,8,10H2,1-3H3
InChIKeyKNOGVRXCCINGRG-UHFFFAOYSA-N
XLogP2.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(difluoromethyl)phenyl]butanal
CID 117287781
N-methyl-N-[2-(4-oxobutan-2-yl)phenyl]methanesulfonamide
CID 117391630
3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]butanal
CID 117342881
(R)-[2-[(dimethylamino)methyl]phenyl]-phenylmethanol
CID 2054209
3-(2-bromo-3-methoxyphenyl)butanal
CID 117395551
3-phthalazin-5-ylbutanal
CID 117289425
3-(4-bromo-2-ethylphenyl)butanal
CID 117390389
2-[2-(diethylaminomethyl)phenyl]propan-1-ol
CID 117317101
3-(1,3-dihydro-2-benzofuran-4-yl)butanal
CID 117281892
3-isoquinolin-8-ylbutanal
CID 117288736
3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
CID 117302958
2-[1-(dimethylamino)ethyl]phenol;2-[(dimethylamino)methyl]phenol
CID 174369266

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]phenyl]butanal?
The IUPAC name of 3-[2-[(dimethylamino)methyl]phenyl]butanal (CID 117293878) is 3-[2-[(dimethylamino)methyl]phenyl]butanal.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]phenyl]butanal?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]phenyl]butanal is CC(CC=O)c1ccccc1CN(C)C.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]phenyl]butanal?
The InChIKey is KNOGVRXCCINGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-11(8-9-15)13-7-5-4-6-12(13)10-14(2)3/h4-7,9,11H,8,10H2,1-3H3.
What are the key properties of 3-[2-[(dimethylamino)methyl]phenyl]butanal?
3-[2-[(dimethylamino)methyl]phenyl]butanal has a molecular weight of 205.30 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]phenyl]butanal is sourced from PubChem (CID 117293878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).