4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide

C14H22N2OS — CID 115660454

IUPAC4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide
SMILESCCSCCC(C)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H22N2OS/c1-3-18-9-8-11(2)16-10-12-4-6-13(7-5-12)14(15)17/h4-7,11,16H,3,8-10H2,1-2H3,(H2,15,17)
InChIKeyGELSEEHBNWADGP-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.41
Rot. Bonds8

About 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide

4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide (PubChem CID 115660454) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide
PubChem CID115660454
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide
SMILESCCSCCC(C)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H22N2OS/c1-3-18-9-8-11(2)16-10-12-4-6-13(7-5-12)14(15)17/h4-7,11,16H,3,8-10H2,1-2H3,(H2,15,17)
InChIKeyGELSEEHBNWADGP-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-hydroxyphenyl)butan-2-ylamino]methyl]benzamide
CID 119122196
4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63012099
4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzamide
CID 43783642
4-ethylsulfanyl-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 115660473
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzamide
CID 103700904
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]-2-methoxyphenol
CID 115660415
4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzamide
CID 43791881
4-(3-aminobutylsulfanylmethyl)benzamide
CID 66233693
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzamide
CID 60674315
4-[[4-(2H-indazol-3-yl)butan-2-ylamino]methyl]benzamide
CID 166372456
5-[(4-ethylsulfanylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103268666

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide?
The IUPAC name of 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide (CID 115660454) is 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide.
What is the SMILES notation for 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide?
The canonical SMILES for 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide is CCSCCC(C)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide?
The InChIKey is GELSEEHBNWADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-18-9-8-11(2)16-10-12-4-6-13(7-5-12)14(15)17/h4-7,11,16H,3,8-10H2,1-2H3,(H2,15,17).
What are the key properties of 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide?
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide has a molecular weight of 266.41 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylsulfanylbutan-2-ylamino)methyl]benzamide is sourced from PubChem (CID 115660454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).