[2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride

C10H19ClN2 — CID 23366317

IUPAC[2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride
SMILESCC1=C(C)CC(CN)=C(CN)C1.Cl
InChIInChI=1S/C10H18N2.ClH/c1-7-3-9(5-11)10(6-12)4-8(7)2;/h3-6,11-12H2,1-2H3;1H
InChIKeyBQHVWHYXRLWVMU-UHFFFAOYSA-N
MW202.73 g/mol
LogP1.75
Rot. Bonds2

About [2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride

[2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride (PubChem CID 23366317) has the molecular formula C10H19ClN2 and a molecular weight of 202.73 g/mol. Its IUPAC name is [2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride
PubChem CID23366317
Molecular FormulaC10H19ClN2
Molecular Weight202.73 g/mol
Exact Mass202.12
IUPAC Name[2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride
SMILESCC1=C(C)CC(CN)=C(CN)C1.Cl
InChIInChI=1S/C10H18N2.ClH/c1-7-3-9(5-11)10(6-12)4-8(7)2;/h3-6,11-12H2,1-2H3;1H
InChIKeyBQHVWHYXRLWVMU-UHFFFAOYSA-N
XLogP1.75
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.73
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride?
The IUPAC name of [2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride (CID 23366317) is [2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride?
The canonical SMILES for [2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride is CC1=C(C)CC(CN)=C(CN)C1.Cl.
What is the InChIKey of [2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride?
The InChIKey is BQHVWHYXRLWVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.ClH/c1-7-3-9(5-11)10(6-12)4-8(7)2;/h3-6,11-12H2,1-2H3;1H.
What are the key properties of [2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride?
[2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride has a molecular weight of 202.73 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]methanamine;hydrochloride is sourced from PubChem (CID 23366317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).