4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde

C20H26N2OS — CID 139574430

IUPAC4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde
SMILESCCCCNc1cc(C=O)cc(SN(C)C)c1Cc1ccccc1
InChIInChI=1S/C20H26N2OS/c1-4-5-11-21-19-13-17(15-23)14-20(24-22(2)3)18(19)12-16-9-7-6-8-10-16/h6-10,13-15,21H,4-5,11-12H2,1-3H3
InChIKeyRLOYZHKYLOPYCL-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.87
Rot. Bonds9

About 4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde

4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde (PubChem CID 139574430) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde
PubChem CID139574430
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde
SMILESCCCCNc1cc(C=O)cc(SN(C)C)c1Cc1ccccc1
InChIInChI=1S/C20H26N2OS/c1-4-5-11-21-19-13-17(15-23)14-20(24-22(2)3)18(19)12-16-9-7-6-8-10-16/h6-10,13-15,21H,4-5,11-12H2,1-3H3
InChIKeyRLOYZHKYLOPYCL-UHFFFAOYSA-N
XLogP4.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide
CID 54097072
2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
CID 57094242
2-(dimethylaminosulfanyl)-1-N-octylbenzene-1,4-diamine
CID 155703052
2-benzyl-3-butoxy-5-formylbenzenesulfonamide
CID 54156767
2-[4-(butylamino)butylamino]benzaldehyde
CID 56992730
1-N-butyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726650
benzaldehyde;N-hexylhexan-1-amine
CID 87442359
2-(butylamino)-4-methylbenzaldehyde
CID 154316528
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
azane;N-benzylbutan-1-amine
CID 175388745
benzaldehyde;ethane;propane
CID 91184446

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde?
The IUPAC name of 4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde (CID 139574430) is 4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde.
What is the SMILES notation for 4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde?
The canonical SMILES for 4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde is CCCCNc1cc(C=O)cc(SN(C)C)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde?
The InChIKey is RLOYZHKYLOPYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-4-5-11-21-19-13-17(15-23)14-20(24-22(2)3)18(19)12-16-9-7-6-8-10-16/h6-10,13-15,21H,4-5,11-12H2,1-3H3.
What are the key properties of 4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde?
4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde has a molecular weight of 342.51 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde is sourced from PubChem (CID 139574430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).