2-[4-[(dimethylamino)methyl]phenyl]propanal

C12H17NO — CID 174405689

IUPAC2-[4-[(dimethylamino)methyl]phenyl]propanal
SMILESCC(C=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C12H17NO/c1-10(9-14)12-6-4-11(5-7-12)8-13(2)3/h4-7,9-10H,8H2,1-3H3
InChIKeyUNZWCOIJNQKWAX-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.05
Rot. Bonds4

About 2-[4-[(dimethylamino)methyl]phenyl]propanal

2-[4-[(dimethylamino)methyl]phenyl]propanal (PubChem CID 174405689) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]phenyl]propanal.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]phenyl]propanal
PubChem CID174405689
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-[4-[(dimethylamino)methyl]phenyl]propanal
SMILESCC(C=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C12H17NO/c1-10(9-14)12-6-4-11(5-7-12)8-13(2)3/h4-7,9-10H,8H2,1-3H3
InChIKeyUNZWCOIJNQKWAX-UHFFFAOYSA-N
XLogP2.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.05
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

2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal
CID 87556664
1-[4-[(dimethylamino)methyl]phenyl]ethanamine
CID 55283672
2-[4-(azidomethyl)phenyl]propanal
CID 123611032
N,N-dimethyl-1-[4-(1-phenylethyl)phenyl]methanamine
CID 83382566
2-(4-sulfanylphenyl)propanal
CID 134639265
(2R)-2-(4-bromophenyl)propanal
CID 39243198
1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine
CID 59871720
1,2-bis[4-[(dimethylamino)methyl]phenyl]ethanamine
CID 159823067
3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
CID 82543013
2-[4-[2-methoxyethyl(methyl)amino]phenyl]propanal
CID 174422036
(2S)-2-(4-methoxyphenyl)propanal
CID 11137473
2-(4-bromophenyl)propanal;ethane-1,2-diol
CID 175448284

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]phenyl]propanal?
The IUPAC name of 2-[4-[(dimethylamino)methyl]phenyl]propanal (CID 174405689) is 2-[4-[(dimethylamino)methyl]phenyl]propanal.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]phenyl]propanal?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]phenyl]propanal is CC(C=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]phenyl]propanal?
The InChIKey is UNZWCOIJNQKWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-10(9-14)12-6-4-11(5-7-12)8-13(2)3/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 2-[4-[(dimethylamino)methyl]phenyl]propanal?
2-[4-[(dimethylamino)methyl]phenyl]propanal has a molecular weight of 191.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]phenyl]propanal is sourced from PubChem (CID 174405689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).