N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide

C17H28N2OS — CID 66347676

IUPACN-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
SMILESCCCNCc1cccc(SCC(=O)NC(C)CCC)c1
InChIInChI=1S/C17H28N2OS/c1-4-7-14(3)19-17(20)13-21-16-9-6-8-15(11-16)12-18-10-5-2/h6,8-9,11,14,18H,4-5,7,10,12-13H2,1-3H3,(H,19,20)
InChIKeyNQRYRRUVNHKIAT-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.58
Rot. Bonds10

About N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide

N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide (PubChem CID 66347676) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
PubChem CID66347676
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
SMILESCCCNCc1cccc(SCC(=O)NC(C)CCC)c1
InChIInChI=1S/C17H28N2OS/c1-4-7-14(3)19-17(20)13-21-16-9-6-8-15(11-16)12-18-10-5-2/h6,8-9,11,14,18H,4-5,7,10,12-13H2,1-3H3,(H,19,20)
InChIKeyNQRYRRUVNHKIAT-UHFFFAOYSA-N
XLogP3.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.58
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

2-[3-(aminomethyl)phenyl]sulfanyl-N-pentan-2-ylacetamide
CID 66353279
N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
CID 66347747
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 66347465
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 66347840
N,N-dimethyl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66348834
ethyl 2-[3-(propylaminomethyl)phenyl]sulfanylacetate
CID 66349620
2-[3-(propylaminomethyl)phenyl]sulfanylpentanoic acid
CID 83046689
2-[3-(propylaminomethyl)phenyl]sulfanylpropanamide
CID 66348073
2-(4-methylphenyl)sulfanyl-N-pentan-2-ylacetamide
CID 2954459
N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66347067
N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 66348468
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276

Frequently Asked Questions

What is the IUPAC name of N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide (CID 66347676) is N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide is CCCNCc1cccc(SCC(=O)NC(C)CCC)c1.
What is the InChIKey of N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide?
The InChIKey is NQRYRRUVNHKIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-4-7-14(3)19-17(20)13-21-16-9-6-8-15(11-16)12-18-10-5-2/h6,8-9,11,14,18H,4-5,7,10,12-13H2,1-3H3,(H,19,20).
What are the key properties of N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide?
N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide has a molecular weight of 308.49 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 66347676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).