1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine

C11H25N3S — CID 102550722

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine
SMILESCSCCC(N)CN1CCCN(C)CC1
InChIInChI=1S/C11H25N3S/c1-13-5-3-6-14(8-7-13)10-11(12)4-9-15-2/h11H,3-10,12H2,1-2H3
InChIKeyRZYMZNXQGMTMKD-UHFFFAOYSA-N
MW231.41 g/mol
LogP0.70
Rot. Bonds5

About 1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine

1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine (PubChem CID 102550722) has the molecular formula C11H25N3S and a molecular weight of 231.41 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine
PubChem CID102550722
Molecular FormulaC11H25N3S
Molecular Weight231.41 g/mol
Exact Mass231.18
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine
SMILESCSCCC(N)CN1CCCN(C)CC1
InChIInChI=1S/C11H25N3S/c1-13-5-3-6-14(8-7-13)10-11(12)4-9-15-2/h11H,3-10,12H2,1-2H3
InChIKeyRZYMZNXQGMTMKD-UHFFFAOYSA-N
XLogP0.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-amine
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1-(4-methylpiperazin-1-yl)hexan-2-amine
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1-methyl-4-(2-methylpropyl)-1,4-diazepane
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CID 129297477
4-amino-5-(4-methylpiperazin-1-yl)pentanamide
CID 58079559
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine
CID 22689717
1-piperidin-1-ylpentan-2-amine
CID 43650435
1-methyl-4-(methylsulfanylmethyl)piperazine
CID 118263141
2-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)ethanamine
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CID 93255682

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine (CID 102550722) is 1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine is CSCCC(N)CN1CCCN(C)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine?
The InChIKey is RZYMZNXQGMTMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S/c1-13-5-3-6-14(8-7-13)10-11(12)4-9-15-2/h11H,3-10,12H2,1-2H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine?
1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine has a molecular weight of 231.41 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 102550722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).