2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide

C13H20N2OS — CID 114234692

IUPAC2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1ccc(CN)cc1C
InChIInChI=1S/C13H20N2OS/c1-3-6-15-13(16)9-17-12-5-4-11(8-14)7-10(12)2/h4-5,7H,3,6,8-9,14H2,1-2H3,(H,15,16)
InChIKeyFBKCVBLPOJJGGT-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.07
Rot. Bonds6

About 2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide

2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide (PubChem CID 114234692) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide
PubChem CID114234692
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide
SMILESCCCNC(=O)CSc1ccc(CN)cc1C
InChIInChI=1S/C13H20N2OS/c1-3-6-15-13(16)9-17-12-5-4-11(8-14)7-10(12)2/h4-5,7H,3,6,8-9,14H2,1-2H3,(H,15,16)
InChIKeyFBKCVBLPOJJGGT-UHFFFAOYSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-methyl-4-(propylaminomethyl)phenyl]sulfanylacetamide
CID 114231418
4-methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoic acid
CID 82365708
2-(4-amino-2-methylphenyl)sulfanyl-N-(2-phenylethyl)acetamide
CID 43303113
(3-methyl-4-pentylsulfanylphenyl)methanamine
CID 107761403
1-[5-(aminomethyl)-2-methylphenyl]-3-propylurea
CID 62104342
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 9339016
2-(4-amino-2-methylphenyl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 43303009
2-[4-(aminomethyl)phenyl]-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 63588886
2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-propylacetamide
CID 8786941
N-(2-benzylsulfanylethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 7488699
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
2-[(3-amino-4-pyridinyl)sulfanyl]-N-propylacetamide
CID 43300145

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide?
The IUPAC name of 2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide (CID 114234692) is 2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide?
The canonical SMILES for 2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide is CCCNC(=O)CSc1ccc(CN)cc1C.
What is the InChIKey of 2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide?
The InChIKey is FBKCVBLPOJJGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-6-15-13(16)9-17-12-5-4-11(8-14)7-10(12)2/h4-5,7H,3,6,8-9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide?
2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide has a molecular weight of 252.38 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-methylphenyl]sulfanyl-N-propylacetamide is sourced from PubChem (CID 114234692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).