N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride

C16H27ClN2OS — CID 119497245

IUPACN-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride
SMILESCC(N)CCNC(=O)C(SCc1ccccc1)C(C)C.Cl
InChIInChI=1S/C16H26N2OS.ClH/c1-12(2)15(16(19)18-10-9-13(3)17)20-11-14-7-5-4-6-8-14;/h4-8,12-13,15H,9-11,17H2,1-3H3,(H,18,19);1H
InChIKeyVAHJTIDZSHCSEJ-UHFFFAOYSA-N
MW330.93 g/mol
LogP3.22
Rot. Bonds8

About N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride

N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride (PubChem CID 119497245) has the molecular formula C16H27ClN2OS and a molecular weight of 330.93 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride
PubChem CID119497245
Molecular FormulaC16H27ClN2OS
Molecular Weight330.93 g/mol
Exact Mass330.15
IUPAC NameN-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride
SMILESCC(N)CCNC(=O)C(SCc1ccccc1)C(C)C.Cl
InChIInChI=1S/C16H26N2OS.ClH/c1-12(2)15(16(19)18-10-9-13(3)17)20-11-14-7-5-4-6-8-14;/h4-8,12-13,15H,9-11,17H2,1-3H3,(H,18,19);1H
InChIKeyVAHJTIDZSHCSEJ-UHFFFAOYSA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.93
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-2-benzylsulfanyl-3-methylbutanamide
CID 119548621
2-benzylsulfanyl-3-methyl-N-(2-piperazin-1-ylethyl)butanamide
CID 119447080
N-(6-amino-3-pyridinyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride
CID 119515772
2-benzylsulfanyl-3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 134040205
2-benzylsulfanyl-3-methyl-N-pyrrolidin-3-ylbutanamide;hydrochloride
CID 119451901
N-(3-aminobutyl)-3-benzyl-4-phenylbutanamide;hydrochloride
CID 119497857
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
3-[(2-benzylsulfanyl-3-methylbutanoyl)-methylamino]propanoic acid
CID 119232958
(2S)-2-amino-N-(3-methylbutyl)-3-phenylpropanamide
CID 10399143
(2R)-2-benzylsulfanyl-N-[2-[(S)-phenylsulfinyl]ethyl]propanamide
CID 95618501
(2S)-2-amino-N-[(3R)-3-hydroxybutyl]-3-phenylpropanamide
CID 97183881
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride (CID 119497245) is N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride is CC(N)CCNC(=O)C(SCc1ccccc1)C(C)C.Cl.
What is the InChIKey of N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride?
The InChIKey is VAHJTIDZSHCSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS.ClH/c1-12(2)15(16(19)18-10-9-13(3)17)20-11-14-7-5-4-6-8-14;/h4-8,12-13,15H,9-11,17H2,1-3H3,(H,18,19);1H.
What are the key properties of N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride?
N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride has a molecular weight of 330.93 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-benzylsulfanyl-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119497245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).