4-[(4-methylsulfanylbutylamino)methyl]benzamide

C13H20N2OS — CID 113239088

IUPAC4-[(4-methylsulfanylbutylamino)methyl]benzamide
SMILESCSCCCCNCc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H20N2OS/c1-17-9-3-2-8-15-10-11-4-6-12(7-5-11)13(14)16/h4-7,15H,2-3,8-10H2,1H3,(H2,14,16)
InChIKeyDBQVBFXMETWQGD-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.02
Rot. Bonds8

About 4-[(4-methylsulfanylbutylamino)methyl]benzamide

4-[(4-methylsulfanylbutylamino)methyl]benzamide (PubChem CID 113239088) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-[(4-methylsulfanylbutylamino)methyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylsulfanylbutylamino)methyl]benzamide
PubChem CID113239088
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-[(4-methylsulfanylbutylamino)methyl]benzamide
SMILESCSCCCCNCc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H20N2OS/c1-17-9-3-2-8-15-10-11-4-6-12(7-5-11)13(14)16/h4-7,15H,2-3,8-10H2,1H3,(H2,14,16)
InChIKeyDBQVBFXMETWQGD-UHFFFAOYSA-N
XLogP2.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.02
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-[(5-methylhexylamino)methyl]benzamide
CID 79002955
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792
4-(4-methylsulfanylbutylamino)benzamide
CID 103087176
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113487487
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
4-[[(3-amino-3-oxopropyl)amino]methyl]benzamide
CID 43420714
5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 114126756
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073
4-[[2-(diethylamino)ethylamino]methyl]benzamide
CID 28580136
4-[(pent-3-ynylamino)methyl]benzamide
CID 116642949

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylbutylamino)methyl]benzamide?
The IUPAC name of 4-[(4-methylsulfanylbutylamino)methyl]benzamide (CID 113239088) is 4-[(4-methylsulfanylbutylamino)methyl]benzamide.
What is the SMILES notation for 4-[(4-methylsulfanylbutylamino)methyl]benzamide?
The canonical SMILES for 4-[(4-methylsulfanylbutylamino)methyl]benzamide is CSCCCCNCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(4-methylsulfanylbutylamino)methyl]benzamide?
The InChIKey is DBQVBFXMETWQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-17-9-3-2-8-15-10-11-4-6-12(7-5-11)13(14)16/h4-7,15H,2-3,8-10H2,1H3,(H2,14,16).
What are the key properties of 4-[(4-methylsulfanylbutylamino)methyl]benzamide?
4-[(4-methylsulfanylbutylamino)methyl]benzamide has a molecular weight of 252.38 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylbutylamino)methyl]benzamide is sourced from PubChem (CID 113239088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).