3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide

C13H20N2O2S — CID 106308543

IUPAC3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide
SMILESCc1c(N)cccc1C(=O)NCCSCCCO
InChIInChI=1S/C13H20N2O2S/c1-10-11(4-2-5-12(10)14)13(17)15-6-9-18-8-3-7-16/h2,4-5,16H,3,6-9,14H2,1H3,(H,15,17)
InChIKeyPOHWFMFGLANNKO-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.42
Rot. Bonds7

About 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide

3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide (PubChem CID 106308543) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide
PubChem CID106308543
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide
SMILESCc1c(N)cccc1C(=O)NCCSCCCO
InChIInChI=1S/C13H20N2O2S/c1-10-11(4-2-5-12(10)14)13(17)15-6-9-18-8-3-7-16/h2,4-5,16H,3,6-9,14H2,1H3,(H,15,17)
InChIKeyPOHWFMFGLANNKO-UHFFFAOYSA-N
XLogP1.42
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxypropylsulfanyl)ethyl]naphthalene-1-carboxamide
CID 103767307
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357
2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 106308498
2-ethoxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767466
2-(difluoromethylsulfanyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800613
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 103800664
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-2-carboxamide
CID 106308533
3-amino-2-methyl-N-(3-propan-2-yloxypropyl)benzamide
CID 78985192
3-amino-N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylbenzamide
CID 61139442
3-amino-N-[2-(furan-2-yl)ethyl]-2-methylbenzamide
CID 61140792
3-amino-N-(4-hydroxy-2-methylbutyl)-2-methylbenzamide
CID 66091959
3-amino-N-[2-[di(propan-2-yl)amino]ethyl]-2-methylbenzamide
CID 18070893

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide?
The IUPAC name of 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide (CID 106308543) is 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide.
What is the SMILES notation for 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide?
The canonical SMILES for 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide is Cc1c(N)cccc1C(=O)NCCSCCCO.
What is the InChIKey of 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide?
The InChIKey is POHWFMFGLANNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-11(4-2-5-12(10)14)13(17)15-6-9-18-8-3-7-16/h2,4-5,16H,3,6-9,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide?
3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide has a molecular weight of 268.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylbenzamide is sourced from PubChem (CID 106308543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).