2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

C16H19BrClN3 — CID 45265062

IUPAC2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cccc(Br)c2)c1.Cl
InChIInChI=1S/C16H18BrN3.ClH/c1-3-12-6-4-9-15(10-12)20(2)16(18)19-14-8-5-7-13(17)11-14;/h4-11H,3H2,1-2H3,(H2,18,19);1H
InChIKeyBBBHDDGPVHCQKH-UHFFFAOYSA-N
MW368.71 g/mol
LogP4.52
Rot. Bonds3

About 2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45265062) has the molecular formula C16H19BrClN3 and a molecular weight of 368.71 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45265062
Molecular FormulaC16H19BrClN3
Molecular Weight368.71 g/mol
Exact Mass367.05
IUPAC Name2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cccc(Br)c2)c1.Cl
InChIInChI=1S/C16H18BrN3.ClH/c1-3-12-6-4-9-15(10-12)20(2)16(18)19-14-8-5-7-13(17)11-14;/h4-11H,3H2,1-2H3,(H2,18,19);1H
InChIKeyBBBHDDGPVHCQKH-UHFFFAOYSA-N
XLogP4.52
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.71
LogP ≤ 54.52
H-Bond Donors ≤ 51
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 2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45265062) is 2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cccc(Br)c2)c1.Cl.
What is the InChIKey of 2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is BBBHDDGPVHCQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3.ClH/c1-3-12-6-4-9-15(10-12)20(2)16(18)19-14-8-5-7-13(17)11-14;/h4-11H,3H2,1-2H3,(H2,18,19);1H.
What are the key properties of 2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 368.71 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45265062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).