2-(aminomethyl)-3-(4-methylphenyl)propanal

C11H15NO — CID 135220119

IUPAC2-(aminomethyl)-3-(4-methylphenyl)propanal
SMILESCc1ccc(CC(C=O)CN)cc1
InChIInChI=1S/C11H15NO/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-5,8,11H,6-7,12H2,1H3
InChIKeyLAPKKJHXQFPYGD-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.31
Rot. Bonds4

About 2-(aminomethyl)-3-(4-methylphenyl)propanal

2-(aminomethyl)-3-(4-methylphenyl)propanal (PubChem CID 135220119) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(4-methylphenyl)propanal.

Molecular Properties

Compound Name2-(aminomethyl)-3-(4-methylphenyl)propanal
PubChem CID135220119
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-(aminomethyl)-3-(4-methylphenyl)propanal
SMILESCc1ccc(CC(C=O)CN)cc1
InChIInChI=1S/C11H15NO/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-5,8,11H,6-7,12H2,1H3
InChIKeyLAPKKJHXQFPYGD-UHFFFAOYSA-N
XLogP1.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)methyl]propanedial
CID 59310904
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
(2R)-2-[(4-methylphenyl)methyl]pent-4-en-1-amine
CID 124706723
(2S)-2-fluoro-3-(4-methylphenyl)propan-1-amine
CID 129393015
3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal
CID 115029432
(2S)-2-(aminomethyl)-3-(4-methylphenyl)propan-1-ol
CID 42328832
2-benzyl-3-(4-methylphenyl)propan-1-amine
CID 62504695
methyl (3S,6R)-6-amino-3-formyl-7-(4-methylphenyl)-5-oxoheptanoate
CID 160821152
2-(4-bromophenyl)-3-(4-methylphenyl)propan-1-amine
CID 79442413
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
4-methyl-2-[(4-methylphenyl)methyl]pentan-1-amine
CID 62505527

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(4-methylphenyl)propanal?
The IUPAC name of 2-(aminomethyl)-3-(4-methylphenyl)propanal (CID 135220119) is 2-(aminomethyl)-3-(4-methylphenyl)propanal.
What is the SMILES notation for 2-(aminomethyl)-3-(4-methylphenyl)propanal?
The canonical SMILES for 2-(aminomethyl)-3-(4-methylphenyl)propanal is Cc1ccc(CC(C=O)CN)cc1.
What is the InChIKey of 2-(aminomethyl)-3-(4-methylphenyl)propanal?
The InChIKey is LAPKKJHXQFPYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-5,8,11H,6-7,12H2,1H3.
What are the key properties of 2-(aminomethyl)-3-(4-methylphenyl)propanal?
2-(aminomethyl)-3-(4-methylphenyl)propanal has a molecular weight of 177.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(4-methylphenyl)propanal is sourced from PubChem (CID 135220119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).