N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine

C7H18N2S — CID 123401769

IUPACN-[2-(aminomethylsulfanyl)ethyl]butan-1-amine
SMILESCCCCNCCSCN
InChIInChI=1S/C7H18N2S/c1-2-3-4-9-5-6-10-7-8/h9H,2-8H2,1H3
InChIKeySHXKWBAWPNFLQO-UHFFFAOYSA-N
MW162.30 g/mol
LogP1.03
Rot. Bonds7

About N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine

N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine (PubChem CID 123401769) has the molecular formula C7H18N2S and a molecular weight of 162.30 g/mol. Its IUPAC name is N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(aminomethylsulfanyl)ethyl]butan-1-amine
PubChem CID123401769
Molecular FormulaC7H18N2S
Molecular Weight162.30 g/mol
Exact Mass162.12
IUPAC NameN-[2-(aminomethylsulfanyl)ethyl]butan-1-amine
SMILESCCCCNCCSCN
InChIInChI=1S/C7H18N2S/c1-2-3-4-9-5-6-10-7-8/h9H,2-8H2,1H3
InChIKeySHXKWBAWPNFLQO-UHFFFAOYSA-N
XLogP1.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl[2-(methylsulfanyl)propyl]amine
CID 62579559
N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride
CID 45261816
1,5-Diaza-8-thia-nonane
CID 11252097
6-Thia-1,9-diaza-decane
CID 23422459
Di(butylaminoethyl)sulfide
CID 21150250
N'-(2-ethylsulfanylethyl)propane-1,3-diamine
CID 11171145
N'-(2-propan-2-ylsulfanylethyl)propane-1,3-diamine
CID 11367311
N-(3-fluoropropyl)-2-methylsulfanylpropan-1-amine
CID 116039967
N-(2-fluoroethyl)-4-methylsulfanylbutan-1-amine
CID 116205337
N-(2-fluoroethyl)-3-methylsulfanylbutan-1-amine
CID 116253030
4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine
CID 126980846
Butyl(2-sulfanylethyl)azanium
CID 7059444

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine (CID 123401769) is N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine is CCCCNCCSCN.
What is the InChIKey of N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine?
The InChIKey is SHXKWBAWPNFLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2S/c1-2-3-4-9-5-6-10-7-8/h9H,2-8H2,1H3.
What are the key properties of N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine?
N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine has a molecular weight of 162.30 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 123401769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).