2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine

C14H32N4 — CID 123840771

IUPAC2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine
SMILESCCC(CN)CN1CCNCCCNCCC1C
InChIInChI=1S/C14H32N4/c1-3-14(11-15)12-18-10-9-17-7-4-6-16-8-5-13(18)2/h13-14,16-17H,3-12,15H2,1-2H3
InChIKeyYBRYVHIYFXSZFW-UHFFFAOYSA-N
MW256.44 g/mol
LogP0.63
Rot. Bonds4

About 2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine

2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine (PubChem CID 123840771) has the molecular formula C14H32N4 and a molecular weight of 256.44 g/mol. Its IUPAC name is 2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine
PubChem CID123840771
Molecular FormulaC14H32N4
Molecular Weight256.44 g/mol
Exact Mass256.26
IUPAC Name2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine
SMILESCCC(CN)CN1CCNCCCNCCC1C
InChIInChI=1S/C14H32N4/c1-3-14(11-15)12-18-10-9-17-7-4-6-16-8-5-13(18)2/h13-14,16-17H,3-12,15H2,1-2H3
InChIKeyYBRYVHIYFXSZFW-UHFFFAOYSA-N
XLogP0.63
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine?
The IUPAC name of 2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine (CID 123840771) is 2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine?
The canonical SMILES for 2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine is CCC(CN)CN1CCNCCCNCCC1C.
What is the InChIKey of 2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine?
The InChIKey is YBRYVHIYFXSZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4/c1-3-14(11-15)12-18-10-9-17-7-4-6-16-8-5-13(18)2/h13-14,16-17H,3-12,15H2,1-2H3.
What are the key properties of 2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine?
2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine has a molecular weight of 256.44 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11-methyl-1,4,8-triazacycloundec-1-yl)methyl]butan-1-amine is sourced from PubChem (CID 123840771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).