4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine

C13H27N3S — CID 79303837

IUPAC4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine
SMILESCN1CCCC1CN(C)C1(CN)CCSCC1
InChIInChI=1S/C13H27N3S/c1-15-7-3-4-12(15)10-16(2)13(11-14)5-8-17-9-6-13/h12H,3-11,14H2,1-2H3
InChIKeyQCLKARGUCXFEOA-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.24
Rot. Bonds4

About 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine

4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine (PubChem CID 79303837) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine
PubChem CID79303837
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine
SMILESCN1CCCC1CN(C)C1(CN)CCSCC1
InChIInChI=1S/C13H27N3S/c1-15-7-3-4-12(15)10-16(2)13(11-14)5-8-17-9-6-13/h12H,3-11,14H2,1-2H3
InChIKeyQCLKARGUCXFEOA-UHFFFAOYSA-N
XLogP1.24
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-N,4,4-trimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]cycloheptan-1-amine
CID 79304256
4-(aminomethyl)-2-ethyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxan-4-amine
CID 79304484
1-(aminomethyl)-2-ethyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclohexan-1-amine
CID 79303841
N-methyl-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]thian-4-amine
CID 39781787
N-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thian-4-amine
CID 39781789
1-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylcycloheptan-1-amine
CID 79304129
3-(aminomethyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiolan-3-amine
CID 55175382
N-[[1-(aminomethyl)cyclobutyl]methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 115449103
1-(aminomethyl)-4-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylcycloheptan-1-amine
CID 79308723
1-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 79314821
N'-[4-(aminomethyl)thian-4-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 63693232
2-[1-(aminomethyl)cyclobutyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 81169351

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine (CID 79303837) is 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine is CN1CCCC1CN(C)C1(CN)CCSCC1.
What is the InChIKey of 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine?
The InChIKey is QCLKARGUCXFEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-15-7-3-4-12(15)10-16(2)13(11-14)5-8-17-9-6-13/h12H,3-11,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine?
4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine has a molecular weight of 257.45 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thian-4-amine is sourced from PubChem (CID 79303837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).