3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde

C22H21NO2 — CID 139985120

IUPAC3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde
SMILESO=Cc1ccc(OCc2ccccc2)c(CNCc2ccccc2)c1
InChIInChI=1S/C22H21NO2/c24-16-20-11-12-22(25-17-19-9-5-2-6-10-19)21(13-20)15-23-14-18-7-3-1-4-8-18/h1-13,16,23H,14-15,17H2
InChIKeyAWILLJVKONFRSS-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.37
Rot. Bonds8

About 3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde

3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde (PubChem CID 139985120) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde
PubChem CID139985120
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde
SMILESO=Cc1ccc(OCc2ccccc2)c(CNCc2ccccc2)c1
InChIInChI=1S/C22H21NO2/c24-16-20-11-12-22(25-17-19-9-5-2-6-10-19)21(13-20)15-23-14-18-7-3-1-4-8-18/h1-13,16,23H,14-15,17H2
InChIKeyAWILLJVKONFRSS-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[benzyl(ethyl)amino]methyl]-4-phenylmethoxybenzaldehyde
CID 22716790
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
bis(5-formyl-2-phenylmethoxyphenyl)iodanium bromide
CID 11204409
4-phenylmethoxy-3-(tritiomethoxy)benzaldehyde
CID 10562246
N-(5-formyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 82096959
3-benzyl-4-prop-2-enoxybenzaldehyde
CID 130337135
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine
CID 4721375
3-[(4-benzylpiperidin-1-yl)methyl]-4-phenylmethoxybenzaldehyde
CID 22716807
(4-formyl-2-phenylmethoxyphenyl) acetate
CID 71357562
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde?
The IUPAC name of 3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde (CID 139985120) is 3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde.
What is the SMILES notation for 3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde?
The canonical SMILES for 3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde is O=Cc1ccc(OCc2ccccc2)c(CNCc2ccccc2)c1.
What is the InChIKey of 3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde?
The InChIKey is AWILLJVKONFRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c24-16-20-11-12-22(25-17-19-9-5-2-6-10-19)21(13-20)15-23-14-18-7-3-1-4-8-18/h1-13,16,23H,14-15,17H2.
What are the key properties of 3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde?
3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde has a molecular weight of 331.42 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde is sourced from PubChem (CID 139985120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).