2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride

C9H14Cl2N6 — CID 174494606

IUPAC2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCl.NCc1cc(Cl)ccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C9H13ClN6.ClH/c10-6-1-2-7(5(3-6)4-11)15-9(14)16-8(12)13;/h1-3H,4,11H2,(H6,12,13,14,15,16);1H
InChIKeyOTNTVLTWPIXMOO-UHFFFAOYSA-N
MW277.16 g/mol
LogP0.44
Rot. Bonds2

About 2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride

2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride (PubChem CID 174494606) has the molecular formula C9H14Cl2N6 and a molecular weight of 277.16 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride
PubChem CID174494606
Molecular FormulaC9H14Cl2N6
Molecular Weight277.16 g/mol
Exact Mass276.07
IUPAC Name2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCl.NCc1cc(Cl)ccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C9H13ClN6.ClH/c10-6-1-2-7(5(3-6)4-11)15-9(14)16-8(12)13;/h1-3H,4,11H2,(H6,12,13,14,15,16);1H
InChIKeyOTNTVLTWPIXMOO-UHFFFAOYSA-N
XLogP0.44
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The IUPAC name of 2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride (CID 174494606) is 2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride.
What is the SMILES notation for 2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The canonical SMILES for 2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride is Cl.NCc1cc(Cl)ccc1/N=C(\N)N=C(N)N.
What is the InChIKey of 2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The InChIKey is OTNTVLTWPIXMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN6.ClH/c10-6-1-2-7(5(3-6)4-11)15-9(14)16-8(12)13;/h1-3H,4,11H2,(H6,12,13,14,15,16);1H.
What are the key properties of 2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride?
2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride has a molecular weight of 277.16 g/mol, XLogP of 0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride is sourced from PubChem (CID 174494606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).