N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine

C13H21NS2 — CID 130748244

IUPACN-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine
SMILESCSCCCSCCNCc1ccccc1
InChIInChI=1S/C13H21NS2/c1-15-9-5-10-16-11-8-14-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyFBHOMQDVVJLALM-UHFFFAOYSA-N
MW255.45 g/mol
LogP3.26
Rot. Bonds9

About N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine

N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine (PubChem CID 130748244) has the molecular formula C13H21NS2 and a molecular weight of 255.45 g/mol. Its IUPAC name is N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine
PubChem CID130748244
Molecular FormulaC13H21NS2
Molecular Weight255.45 g/mol
Exact Mass255.11
IUPAC NameN-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine
SMILESCSCCCSCCNCc1ccccc1
InChIInChI=1S/C13H21NS2/c1-15-9-5-10-16-11-8-14-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
InChIKeyFBHOMQDVVJLALM-UHFFFAOYSA-N
XLogP3.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol
CID 115630878
2-methylsulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 60658282
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289927
3-methylsulfanyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 28671888
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
azane;N-benzylbutan-1-amine
CID 175388745
2-ethylsulfanyl-N-[(4-phenoxyphenyl)methyl]ethanamine
CID 19048210
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649185
N-benzyl-2-(2-methylphenyl)sulfanylethanamine
CID 55091993

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine?
The IUPAC name of N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine (CID 130748244) is N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine.
What is the SMILES notation for N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine?
The canonical SMILES for N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine is CSCCCSCCNCc1ccccc1.
What is the InChIKey of N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine?
The InChIKey is FBHOMQDVVJLALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS2/c1-15-9-5-10-16-11-8-14-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3.
What are the key properties of N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine?
N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine has a molecular weight of 255.45 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine is sourced from PubChem (CID 130748244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).