benzene-1,3-diamine;hydrochloride

C6H9ClN2 — CID 6365246

IUPACbenzene-1,3-diamine;hydrochloride
SMILESCl.Nc1cccc(N)c1
InChIInChI=1S/C6H8N2.ClH/c7-5-2-1-3-6(8)4-5;/h1-4H,7-8H2;1H
InChIKeyVEGZHURRCWERMK-UHFFFAOYSA-N
MW144.60 g/mol
LogP1.27
Rot. Bonds

About benzene-1,3-diamine;hydrochloride

benzene-1,3-diamine;hydrochloride (PubChem CID 6365246) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is benzene-1,3-diamine;hydrochloride.

Molecular Properties

Compound Namebenzene-1,3-diamine;hydrochloride
PubChem CID6365246
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Namebenzene-1,3-diamine;hydrochloride
SMILESCl.Nc1cccc(N)c1
InChIInChI=1S/C6H8N2.ClH/c7-5-2-1-3-6(8)4-5;/h1-4H,7-8H2;1H
InChIKeyVEGZHURRCWERMK-UHFFFAOYSA-N
XLogP1.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;hydrochloride?
The IUPAC name of benzene-1,3-diamine;hydrochloride (CID 6365246) is benzene-1,3-diamine;hydrochloride.
What is the SMILES notation for benzene-1,3-diamine;hydrochloride?
The canonical SMILES for benzene-1,3-diamine;hydrochloride is Cl.Nc1cccc(N)c1.
What is the InChIKey of benzene-1,3-diamine;hydrochloride?
The InChIKey is VEGZHURRCWERMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.ClH/c7-5-2-1-3-6(8)4-5;/h1-4H,7-8H2;1H.
What are the key properties of benzene-1,3-diamine;hydrochloride?
benzene-1,3-diamine;hydrochloride has a molecular weight of 144.60 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;hydrochloride is sourced from PubChem (CID 6365246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).