N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine

C8H14N2 — CID 118562778

IUPACN-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine
SMILESCCNCC1=CC=C1CN
InChIInChI=1S/C8H14N2/c1-2-10-6-8-4-3-7(8)5-9/h3-4,10H,2,5-6,9H2,1H3
InChIKeyZJXHJISNBAIDIH-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.42
Rot. Bonds4

About N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine

N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine (PubChem CID 118562778) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine
PubChem CID118562778
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC NameN-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine
SMILESCCNCC1=CC=C1CN
InChIInChI=1S/C8H14N2/c1-2-10-6-8-4-3-7(8)5-9/h3-4,10H,2,5-6,9H2,1H3
InChIKeyZJXHJISNBAIDIH-UHFFFAOYSA-N
XLogP0.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine (CID 118562778) is N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine is CCNCC1=CC=C1CN.
What is the InChIKey of N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine?
The InChIKey is ZJXHJISNBAIDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-2-10-6-8-4-3-7(8)5-9/h3-4,10H,2,5-6,9H2,1H3.
What are the key properties of N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine?
N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine has a molecular weight of 138.21 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclobuta-1,3-dien-1-yl]methyl]ethanamine is sourced from PubChem (CID 118562778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).