benzaldehyde;N-benzylethanamine

C16H19NO — CID 22227487

IUPACbenzaldehyde;N-benzylethanamine
SMILESCCNCc1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C9H13N.C7H6O/c1-2-10-8-9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7/h3-7,10H,2,8H2,1H3;1-6H
InChIKeyKKWCGZGXTAFWIN-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.30
Rot. Bonds4

About benzaldehyde;N-benzylethanamine

benzaldehyde;N-benzylethanamine (PubChem CID 22227487) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is benzaldehyde;N-benzylethanamine.

Molecular Properties

Compound Namebenzaldehyde;N-benzylethanamine
PubChem CID22227487
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Namebenzaldehyde;N-benzylethanamine
SMILESCCNCc1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C9H13N.C7H6O/c1-2-10-8-9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7/h3-7,10H,2,8H2,1H3;1-6H
InChIKeyKKWCGZGXTAFWIN-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.30
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

4-(ethylaminomethyl)benzaldehyde
CID 87956656
N-benzylethanamine;trimethylsilane
CID 173401135
N-benzylethanamine;tris(yttrium)
CID 158198357
3-(ethylaminomethyl)benzaldehyde
CID 90105279
benzaldehyde;N-benzyl-1-cyclopropylmethanamine
CID 158539783
N-[[4-(2-phenylethyl)phenyl]methyl]ethanamine
CID 70892466
benzaldehyde;ethane;ethylbenzene
CID 161150062
benzaldehyde;ethane;propane
CID 91184446
benzaldehyde;phenylmethanol
CID 87934574
benzaldehyde;ethane;methanol
CID 143448374
benzaldehyde;ethane
CID 54495732
N-benzylethanamine;bromoethane;phenylmethanamine
CID 158620434

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;N-benzylethanamine?
The IUPAC name of benzaldehyde;N-benzylethanamine (CID 22227487) is benzaldehyde;N-benzylethanamine.
What is the SMILES notation for benzaldehyde;N-benzylethanamine?
The canonical SMILES for benzaldehyde;N-benzylethanamine is CCNCc1ccccc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;N-benzylethanamine?
The InChIKey is KKWCGZGXTAFWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C7H6O/c1-2-10-8-9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7/h3-7,10H,2,8H2,1H3;1-6H.
What are the key properties of benzaldehyde;N-benzylethanamine?
benzaldehyde;N-benzylethanamine has a molecular weight of 241.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;N-benzylethanamine is sourced from PubChem (CID 22227487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).