(2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine

C11H25N3 — CID 7138359

IUPAC(2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine
SMILESCC[C@H](N)CN(C)C1CCN(C)CC1
InChIInChI=1S/C11H25N3/c1-4-10(12)9-14(3)11-5-7-13(2)8-6-11/h10-11H,4-9,12H2,1-3H3/t10-/m0/s1
InChIKeyWOZVNZXFBQWLJN-JTQLQIEISA-N
MW199.34 g/mol
LogP0.75
Rot. Bonds4

About (2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine

(2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine (PubChem CID 7138359) has the molecular formula C11H25N3 and a molecular weight of 199.34 g/mol. Its IUPAC name is (2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine
PubChem CID7138359
Molecular FormulaC11H25N3
Molecular Weight199.34 g/mol
Exact Mass199.20
IUPAC Name(2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine
SMILESCC[C@H](N)CN(C)C1CCN(C)CC1
InChIInChI=1S/C11H25N3/c1-4-10(12)9-14(3)11-5-7-13(2)8-6-11/h10-11H,4-9,12H2,1-3H3/t10-/m0/s1
InChIKeyWOZVNZXFBQWLJN-JTQLQIEISA-N
XLogP0.75
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine?
The IUPAC name of (2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine (CID 7138359) is (2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine?
The canonical SMILES for (2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine is CC[C@H](N)CN(C)C1CCN(C)CC1.
What is the InChIKey of (2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine?
The InChIKey is WOZVNZXFBQWLJN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H25N3/c1-4-10(12)9-14(3)11-5-7-13(2)8-6-11/h10-11H,4-9,12H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine?
(2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine has a molecular weight of 199.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-methyl-1-N-(1-methylpiperidin-4-yl)butane-1,2-diamine is sourced from PubChem (CID 7138359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).