2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine

C18H16BrN3 — CID 139844863

IUPAC2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine
SMILESCc1cccc(/N=C(\N)Nc2cccc3ccccc23)c1Br
InChIInChI=1S/C18H16BrN3/c1-12-6-4-11-16(17(12)19)22-18(20)21-15-10-5-8-13-7-2-3-9-14(13)15/h2-11H,1H3,(H3,20,21,22)
InChIKeyILSCVBNKNXPSKI-UHFFFAOYSA-N
MW354.25 g/mol
LogP4.97
Rot. Bonds2

About 2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine

2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine (PubChem CID 139844863) has the molecular formula C18H16BrN3 and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine.

Molecular Properties

Compound Name2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine
PubChem CID139844863
Molecular FormulaC18H16BrN3
Molecular Weight354.25 g/mol
Exact Mass353.05
IUPAC Name2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine
SMILESCc1cccc(/N=C(\N)Nc2cccc3ccccc23)c1Br
InChIInChI=1S/C18H16BrN3/c1-12-6-4-11-16(17(12)19)22-18(20)21-15-10-5-8-13-7-2-3-9-14(13)15/h2-11H,1H3,(H3,20,21,22)
InChIKeyILSCVBNKNXPSKI-UHFFFAOYSA-N
XLogP4.97
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.97
H-Bond Donors ≤ 52
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

2-(4-methoxynaphthalen-1-yl)-1-naphthalen-1-ylguanidine
CID 142680141
1-naphthalen-1-yl-2-propan-2-ylguanidine
CID 55068402
acetic acid;1,2-bis(2-methylphenyl)guanidine
CID 160854655
1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine
CID 22120056
1-(5-ethyl-2-fluorophenyl)-2-naphthalen-1-ylguanidine;hydrochloride
CID 22121814
naphthalen-1-ylurea;hydrochloride
CID 141142203
(N'-naphthalen-1-ylcarbamimidoyl) N-naphthalen-1-ylcarbamate
CID 68502667
1-(2-chloro-5-methanethioylphenyl)-2-naphthalen-1-ylguanidine;hydrochloride
CID 22121785
ethyl (E)-3-(naphthalen-1-ylamino)-2-(naphthalen-1-yliminomethyl)but-2-enoate
CID 139070859
1,2-bis(2-methylphenyl)guanidine;1,2-diphenylguanidine
CID 160707040
1-[3-(1-hydroxyethyl)phenyl]-2-naphthalen-1-ylguanidine
CID 18751970
1-(4-bromonaphthalen-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 11545176

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine?
The IUPAC name of 2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine (CID 139844863) is 2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine.
What is the SMILES notation for 2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine?
The canonical SMILES for 2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine is Cc1cccc(/N=C(\N)Nc2cccc3ccccc23)c1Br.
What is the InChIKey of 2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine?
The InChIKey is ILSCVBNKNXPSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3/c1-12-6-4-11-16(17(12)19)22-18(20)21-15-10-5-8-13-7-2-3-9-14(13)15/h2-11H,1H3,(H3,20,21,22).
What are the key properties of 2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine?
2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine has a molecular weight of 354.25 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine is sourced from PubChem (CID 139844863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).