N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride

C15H24Cl2N2OS — CID 119570488

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CSCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C15H23ClN2OS.ClH/c1-3-15(4-2,11-17)18-14(19)10-20-9-12-5-7-13(16)8-6-12;/h5-8H,3-4,9-11,17H2,1-2H3,(H,18,19);1H
InChIKeyNBTWEZCMKPMTKG-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.63
Rot. Bonds8

About N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride (PubChem CID 119570488) has the molecular formula C15H24Cl2N2OS and a molecular weight of 351.34 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
PubChem CID119570488
Molecular FormulaC15H24Cl2N2OS
Molecular Weight351.34 g/mol
Exact Mass350.10
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)CSCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C15H23ClN2OS.ClH/c1-3-15(4-2,11-17)18-14(19)10-20-9-12-5-7-13(16)8-6-12;/h5-8H,3-4,9-11,17H2,1-2H3,(H,18,19);1H
InChIKeyNBTWEZCMKPMTKG-UHFFFAOYSA-N
XLogP3.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
N-[3-(aminomethyl)pentan-3-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119570011
N-[3-(hydroxymethyl)pentan-3-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 62518861
N-[3-(aminomethyl)pentan-3-yl]-2-(2-chlorophenyl)sulfanylacetamide;hydrochloride
CID 119570398
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
N-[3-(aminomethyl)pentan-3-yl]-2-propylsulfanylacetamide
CID 119569993
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328
N-[3-(aminomethyl)pentan-3-yl]-2-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119569128
2-(4-chlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62520281
N-[3-(aminomethyl)pentan-3-yl]-2-phenylsulfanylacetamide
CID 63887570

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride (CID 119570488) is N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride is CCC(CC)(CN)NC(=O)CSCc1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride?
The InChIKey is NBTWEZCMKPMTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2OS.ClH/c1-3-15(4-2,11-17)18-14(19)10-20-9-12-5-7-13(16)8-6-12;/h5-8H,3-4,9-11,17H2,1-2H3,(H,18,19);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride has a molecular weight of 351.34 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride is sourced from PubChem (CID 119570488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).