3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine

C12H26N2S — CID 79950939

IUPAC3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine
SMILESCCCCN(CC)C1(CN)CSC(C)C1
InChIInChI=1S/C12H26N2S/c1-4-6-7-14(5-2)12(9-13)8-11(3)15-10-12/h11H,4-10,13H2,1-3H3
InChIKeyZRQDRYNHWMVBKI-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.33
Rot. Bonds6

About 3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine

3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine (PubChem CID 79950939) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine
PubChem CID79950939
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine
SMILESCCCCN(CC)C1(CN)CSC(C)C1
InChIInChI=1S/C12H26N2S/c1-4-6-7-14(5-2)12(9-13)8-11(3)15-10-12/h11H,4-10,13H2,1-3H3
InChIKeyZRQDRYNHWMVBKI-UHFFFAOYSA-N
XLogP2.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[3-(aminomethyl)-5-methylthiolan-3-yl]-N,N,N'-triethylpropane-1,3-diamine
CID 102992122
3-(aminomethyl)-5-methyl-N-propan-2-yl-N-propylthiolan-3-amine
CID 79950217
3-(aminomethyl)-N-butyl-N-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131841
1-(aminomethyl)-N-butyl-N-ethylcyclododecan-1-amine
CID 60709925
1-(aminomethyl)-N-butyl-N-ethyl-3,3,5,5-tetramethylcyclohexan-1-amine
CID 112682311
1-(aminomethyl)-N-butyl-N-ethyl-4-propan-2-ylcyclohexan-1-amine
CID 63471719
1-(aminomethyl)-N-ethyl-3-methyl-N-octylcyclohexan-1-amine
CID 63485990
3-(aminomethyl)-N,5-dimethyl-N-(3-methylbutyl)thiolan-3-amine
CID 79950945
3-(aminomethyl)-N-butyl-1-cyclopropyl-N-ethylpyrrolidin-3-amine
CID 62975638
3-(aminomethyl)-N-(2-methoxyethyl)-5-methyl-N-pentan-3-ylthiolan-3-amine
CID 79949986
1-(aminomethyl)-N-ethyl-N-hexylcycloheptan-1-amine
CID 63481513
3-(aminomethyl)-N-cycloheptyl-N,5-dimethylthiolan-3-amine
CID 79950104

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine (CID 79950939) is 3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine is CCCCN(CC)C1(CN)CSC(C)C1.
What is the InChIKey of 3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine?
The InChIKey is ZRQDRYNHWMVBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-4-6-7-14(5-2)12(9-13)8-11(3)15-10-12/h11H,4-10,13H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine?
3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine has a molecular weight of 230.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-butyl-N-ethyl-5-methylthiolan-3-amine is sourced from PubChem (CID 79950939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).