2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride

C13H21Cl2N5O — CID 12005616

IUPAC2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCC(C)COc1ccc(C/N=C(\N)N=C(N)N)cc1Cl.Cl
InChIInChI=1S/C13H20ClN5O.ClH/c1-8(2)7-20-11-4-3-9(5-10(11)14)6-18-13(17)19-12(15)16;/h3-5,8H,6-7H2,1-2H3,(H6,15,16,17,18,19);1H
InChIKeyBTKVRWYWUAILRN-UHFFFAOYSA-N
MW334.25 g/mol
LogP1.88
Rot. Bonds5

About 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride

2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride (PubChem CID 12005616) has the molecular formula C13H21Cl2N5O and a molecular weight of 334.25 g/mol. Its IUPAC name is 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride.

Molecular Properties

Compound Name2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride
PubChem CID12005616
Molecular FormulaC13H21Cl2N5O
Molecular Weight334.25 g/mol
Exact Mass333.11
IUPAC Name2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCC(C)COc1ccc(C/N=C(\N)N=C(N)N)cc1Cl.Cl
InChIInChI=1S/C13H20ClN5O.ClH/c1-8(2)7-20-11-4-3-9(5-10(11)14)6-18-13(17)19-12(15)16;/h3-5,8H,6-7H2,1-2H3,(H6,15,16,17,18,19);1H
InChIKeyBTKVRWYWUAILRN-UHFFFAOYSA-N
XLogP1.88
TPSA112.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The IUPAC name of 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride (CID 12005616) is 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride.
What is the SMILES notation for 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The canonical SMILES for 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride is CC(C)COc1ccc(C/N=C(\N)N=C(N)N)cc1Cl.Cl.
What is the InChIKey of 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The InChIKey is BTKVRWYWUAILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O.ClH/c1-8(2)7-20-11-4-3-9(5-10(11)14)6-18-13(17)19-12(15)16;/h3-5,8H,6-7H2,1-2H3,(H6,15,16,17,18,19);1H.
What are the key properties of 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride?
2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride has a molecular weight of 334.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-1-(diaminomethylidene)guanidine;hydrochloride is sourced from PubChem (CID 12005616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).