1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride

C16H19BrClN5 — CID 130442351

IUPAC1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(=N\CCc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN5.ClH/c17-13-6-8-14(9-7-13)21-16(22-15(18)19)20-11-10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H5,18,19,20,21,22);1H
InChIKeyCFZIZBUPKLGHOP-UHFFFAOYSA-N
MW396.72 g/mol
LogP3.15
Rot. Bonds4

About 1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride

1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride (PubChem CID 130442351) has the molecular formula C16H19BrClN5 and a molecular weight of 396.72 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride
PubChem CID130442351
Molecular FormulaC16H19BrClN5
Molecular Weight396.72 g/mol
Exact Mass395.05
IUPAC Name1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(=N\CCc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN5.ClH/c17-13-6-8-14(9-7-13)21-16(22-15(18)19)20-11-10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H5,18,19,20,21,22);1H
InChIKeyCFZIZBUPKLGHOP-UHFFFAOYSA-N
XLogP3.15
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.72
LogP ≤ 53.15
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-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride?
The IUPAC name of 1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride (CID 130442351) is 1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride.
What is the SMILES notation for 1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride?
The canonical SMILES for 1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride is Cl.NC(N)=N/C(=N\CCc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride?
The InChIKey is CFZIZBUPKLGHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5.ClH/c17-13-6-8-14(9-7-13)21-16(22-15(18)19)20-11-10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H5,18,19,20,21,22);1H.
What are the key properties of 1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride?
1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride has a molecular weight of 396.72 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochloride is sourced from PubChem (CID 130442351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).