1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine

C12H18ClN5 — CID 23348999

IUPAC1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CCC)c1ccc(Cl)cc1C
InChIInChI=1S/C12H18ClN5/c1-3-6-18(12(16)17-11(14)15)10-5-4-9(13)7-8(10)2/h4-5,7H,3,6H2,1-2H3,(H5,14,15,16,17)
InChIKeyKIKDEONDHMJLMX-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.07
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine

1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine (PubChem CID 23348999) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine
PubChem CID23348999
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CCC)c1ccc(Cl)cc1C
InChIInChI=1S/C12H18ClN5/c1-3-6-18(12(16)17-11(14)15)10-5-4-9(13)7-8(10)2/h4-5,7H,3,6H2,1-2H3,(H5,14,15,16,17)
InChIKeyKIKDEONDHMJLMX-UHFFFAOYSA-N
XLogP2.07
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine (CID 23348999) is 1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine is [H]/N=C(\N=C(N)N)N(CCC)c1ccc(Cl)cc1C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine?
The InChIKey is KIKDEONDHMJLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c1-3-6-18(12(16)17-11(14)15)10-5-4-9(13)7-8(10)2/h4-5,7H,3,6H2,1-2H3,(H5,14,15,16,17).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine?
1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine has a molecular weight of 267.76 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine is sourced from PubChem (CID 23348999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).