2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride

C16H21ClN6 — CID 44531603

IUPAC2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1ccc(CCc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C16H20N6.ClH/c17-15(18)21-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)22-16(19)20;/h3-10H,1-2H2,(H4,17,18,21)(H4,19,20,22);1H
InChIKeySKJVEIRTOKIVJZ-UHFFFAOYSA-N
MW332.84 g/mol
LogP1.70
Rot. Bonds5

About 2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride

2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride (PubChem CID 44531603) has the molecular formula C16H21ClN6 and a molecular weight of 332.84 g/mol. Its IUPAC name is 2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride
PubChem CID44531603
Molecular FormulaC16H21ClN6
Molecular Weight332.84 g/mol
Exact Mass332.15
IUPAC Name2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride
SMILESCl.NC(N)=Nc1ccc(CCc2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C16H20N6.ClH/c17-15(18)21-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)22-16(19)20;/h3-10H,1-2H2,(H4,17,18,21)(H4,19,20,22);1H
InChIKeySKJVEIRTOKIVJZ-UHFFFAOYSA-N
XLogP1.70
TPSA128.80 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 51.70
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-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride?
The IUPAC name of 2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride (CID 44531603) is 2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride is Cl.NC(N)=Nc1ccc(CCc2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride?
The InChIKey is SKJVEIRTOKIVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6.ClH/c17-15(18)21-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)22-16(19)20;/h3-10H,1-2H2,(H4,17,18,21)(H4,19,20,22);1H.
What are the key properties of 2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride?
2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride has a molecular weight of 332.84 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]phenyl]guanidine;hydrochloride is sourced from PubChem (CID 44531603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).