1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride

C9H13Cl2N5 — CID 159416962

IUPAC1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N=C(N)N)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN5.ClH/c1-15(9(13)14-8(11)12)7-4-2-6(10)3-5-7;/h2-5H,1H3,(H5,11,12,13,14);1H
InChIKeyLPGXYATWGKRFTB-UHFFFAOYSA-N
MW262.14 g/mol
LogP1.41
Rot. Bonds1

About 1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride

1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride (PubChem CID 159416962) has the molecular formula C9H13Cl2N5 and a molecular weight of 262.14 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride
PubChem CID159416962
Molecular FormulaC9H13Cl2N5
Molecular Weight262.14 g/mol
Exact Mass261.05
IUPAC Name1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride
SMILESCl.[H]/N=C(\N=C(N)N)N(C)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClN5.ClH/c1-15(9(13)14-8(11)12)7-4-2-6(10)3-5-7;/h2-5H,1H3,(H5,11,12,13,14);1H
InChIKeyLPGXYATWGKRFTB-UHFFFAOYSA-N
XLogP1.41
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine
CID 21161533
3-(diaminomethylidene)-1-(2,6-dimethylphenyl)-1-methylguanidine
CID 20543698
3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine
CID 118143777
3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylguanidine
CID 21161408
3-(diaminomethylidene)-1-methyl-1-(2,4,6-trimethylphenyl)guanidine
CID 20543702
3-(diaminomethylidene)-1-[3-[[2-[[4-[[N-(diaminomethylidene)carbamimidoyl]-methylamino]phenyl]methoxy]phenoxy]methyl]phenyl]-1-methylguanidine
CID 173434650
1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine
CID 23348999
1-chloro-3-(diaminomethylidene)-1-phenylguanidine
CID 54064404
3-(diaminomethylidene)-1-[(2,4-dichlorophenyl)methyl]-1-propan-2-ylguanidine;hydrochloride
CID 121003349
3-(diaminomethylidene)-1-[1-[N-[N-(diaminomethylidene)carbamimidoyl]-4-(2-methylbutan-2-yl)anilino]ethyl]-1-[4-(2-methylbutan-2-yl)phenyl]guanidine
CID 141007122
1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine
CID 70442681
1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
CID 21161421

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride (CID 159416962) is 1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride is Cl.[H]/N=C(\N=C(N)N)N(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride?
The InChIKey is LPGXYATWGKRFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5.ClH/c1-15(9(13)14-8(11)12)7-4-2-6(10)3-5-7;/h2-5H,1H3,(H5,11,12,13,14);1H.
What are the key properties of 1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride?
1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride has a molecular weight of 262.14 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 159416962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).