N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride

C12H22Cl2N2S — CID 45261767

IUPACN'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
SMILESCl.Cl.NCCCCNCCSc1ccccc1
InChIInChI=1S/C12H20N2S.2ClH/c13-8-4-5-9-14-10-11-15-12-6-2-1-3-7-12;;/h1-3,6-7,14H,4-5,8-11,13H2;2*1H
InChIKeyHENOBVZJVROWJY-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.95
Rot. Bonds8

About N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride

N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride (PubChem CID 45261767) has the molecular formula C12H22Cl2N2S and a molecular weight of 297.29 g/mol. Its IUPAC name is N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
PubChem CID45261767
Molecular FormulaC12H22Cl2N2S
Molecular Weight297.29 g/mol
Exact Mass296.09
IUPAC NameN'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
SMILESCl.Cl.NCCCCNCCSc1ccccc1
InChIInChI=1S/C12H20N2S.2ClH/c13-8-4-5-9-14-10-11-15-12-6-2-1-3-7-12;;/h1-3,6-7,14H,4-5,8-11,13H2;2*1H
InChIKeyHENOBVZJVROWJY-UHFFFAOYSA-N
XLogP2.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.95
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

N'-(2-phenylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 11708797
4-bromo-N-(2-phenylsulfanylethyl)butan-1-amine
CID 106844751
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
5-phenylsulfanylpentan-1-amine
CID 15227684
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60669246
5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine
CID 113327389
4-(2-phenylsulfanylethylamino)butanamide
CID 79214062
N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride
CID 69273866
N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine
CID 2299864
N'-[2-[2-(4-aminobutylamino)ethyldisulfanyl]ethyl]butane-1,4-diamine
CID 22320885
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine
CID 91622723

Frequently Asked Questions

What is the IUPAC name of N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride?
The IUPAC name of N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride (CID 45261767) is N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride.
What is the SMILES notation for N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride?
The canonical SMILES for N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride is Cl.Cl.NCCCCNCCSc1ccccc1.
What is the InChIKey of N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride?
The InChIKey is HENOBVZJVROWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S.2ClH/c13-8-4-5-9-14-10-11-15-12-6-2-1-3-7-12;;/h1-3,6-7,14H,4-5,8-11,13H2;2*1H.
What are the key properties of N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride?
N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride has a molecular weight of 297.29 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 45261767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).