3-(aminomethyl)cyclohexa-2,4-dien-1-amine

C7H12N2 — CID 89240451

IUPAC3-(aminomethyl)cyclohexa-2,4-dien-1-amine
SMILESNCC1=CC(N)CC=C1
InChIInChI=1S/C7H12N2/c8-5-6-2-1-3-7(9)4-6/h1-2,4,7H,3,5,8-9H2
InChIKeyFCAUSJQBUHRIRH-UHFFFAOYSA-N
MW124.19 g/mol
LogP0.16
Rot. Bonds1

About 3-(aminomethyl)cyclohexa-2,4-dien-1-amine

3-(aminomethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 89240451) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3-(aminomethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name3-(aminomethyl)cyclohexa-2,4-dien-1-amine
PubChem CID89240451
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3-(aminomethyl)cyclohexa-2,4-dien-1-amine
SMILESNCC1=CC(N)CC=C1
InChIInChI=1S/C7H12N2/c8-5-6-2-1-3-7(9)4-6/h1-2,4,7H,3,5,8-9H2
InChIKeyFCAUSJQBUHRIRH-UHFFFAOYSA-N
XLogP0.16
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 3-(aminomethyl)cyclohexa-2,4-dien-1-amine (CID 89240451) is 3-(aminomethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 3-(aminomethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 3-(aminomethyl)cyclohexa-2,4-dien-1-amine is NCC1=CC(N)CC=C1.
What is the InChIKey of 3-(aminomethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is FCAUSJQBUHRIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c8-5-6-2-1-3-7(9)4-6/h1-2,4,7H,3,5,8-9H2.
What are the key properties of 3-(aminomethyl)cyclohexa-2,4-dien-1-amine?
3-(aminomethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 124.19 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89240451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).