N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine

C10H18N2 — CID 88993570

IUPACN-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine
SMILESCCNCC1=CCC(CN)C=C1
InChIInChI=1S/C10H18N2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3,5-6,9,12H,2,4,7-8,11H2,1H3
InChIKeyMZIIXDLNJJFAJV-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.06
Rot. Bonds4

About N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine

N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine (PubChem CID 88993570) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine
PubChem CID88993570
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC NameN-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine
SMILESCCNCC1=CCC(CN)C=C1
InChIInChI=1S/C10H18N2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3,5-6,9,12H,2,4,7-8,11H2,1H3
InChIKeyMZIIXDLNJJFAJV-UHFFFAOYSA-N
XLogP1.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine (CID 88993570) is N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine is CCNCC1=CCC(CN)C=C1.
What is the InChIKey of N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine?
The InChIKey is MZIIXDLNJJFAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h3,5-6,9,12H,2,4,7-8,11H2,1H3.
What are the key properties of N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine?
N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine has a molecular weight of 166.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]ethanamine is sourced from PubChem (CID 88993570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).