3-[[methyl(propyl)amino]methyl]benzaldehyde

C12H17NO — CID 20724863

IUPAC3-[[methyl(propyl)amino]methyl]benzaldehyde
SMILESCCCN(C)Cc1cccc(C=O)c1
InChIInChI=1S/C12H17NO/c1-3-7-13(2)9-11-5-4-6-12(8-11)10-14/h4-6,8,10H,3,7,9H2,1-2H3
InChIKeyOBHAOLSTJSNBGF-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.34
Rot. Bonds5

About 3-[[methyl(propyl)amino]methyl]benzaldehyde

3-[[methyl(propyl)amino]methyl]benzaldehyde (PubChem CID 20724863) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-[[methyl(propyl)amino]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[methyl(propyl)amino]methyl]benzaldehyde
PubChem CID20724863
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-[[methyl(propyl)amino]methyl]benzaldehyde
SMILESCCCN(C)Cc1cccc(C=O)c1
InChIInChI=1S/C12H17NO/c1-3-7-13(2)9-11-5-4-6-12(8-11)10-14/h4-6,8,10H,3,7,9H2,1-2H3
InChIKeyOBHAOLSTJSNBGF-UHFFFAOYSA-N
XLogP2.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(propyl)amino]methyl]benzaldehyde?
The IUPAC name of 3-[[methyl(propyl)amino]methyl]benzaldehyde (CID 20724863) is 3-[[methyl(propyl)amino]methyl]benzaldehyde.
What is the SMILES notation for 3-[[methyl(propyl)amino]methyl]benzaldehyde?
The canonical SMILES for 3-[[methyl(propyl)amino]methyl]benzaldehyde is CCCN(C)Cc1cccc(C=O)c1.
What is the InChIKey of 3-[[methyl(propyl)amino]methyl]benzaldehyde?
The InChIKey is OBHAOLSTJSNBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-7-13(2)9-11-5-4-6-12(8-11)10-14/h4-6,8,10H,3,7,9H2,1-2H3.
What are the key properties of 3-[[methyl(propyl)amino]methyl]benzaldehyde?
3-[[methyl(propyl)amino]methyl]benzaldehyde has a molecular weight of 191.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(propyl)amino]methyl]benzaldehyde is sourced from PubChem (CID 20724863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).