1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine

C11H13Br2N3 — CID 12674667

IUPAC1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine
SMILES[H]/N=C(\N)N(CC1CC1)c1c(Br)cccc1Br
InChIInChI=1S/C11H13Br2N3/c12-8-2-1-3-9(13)10(8)16(11(14)15)6-7-4-5-7/h1-3,7H,4-6H2,(H3,14,15)
InChIKeyIIRYEPNENWQVJG-UHFFFAOYSA-N
MW347.05 g/mol
LogP3.32
Rot. Bonds3

About 1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine

1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine (PubChem CID 12674667) has the molecular formula C11H13Br2N3 and a molecular weight of 347.05 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine
PubChem CID12674667
Molecular FormulaC11H13Br2N3
Molecular Weight347.05 g/mol
Exact Mass344.95
IUPAC Name1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine
SMILES[H]/N=C(\N)N(CC1CC1)c1c(Br)cccc1Br
InChIInChI=1S/C11H13Br2N3/c12-8-2-1-3-9(13)10(8)16(11(14)15)6-7-4-5-7/h1-3,7H,4-6H2,(H3,14,15)
InChIKeyIIRYEPNENWQVJG-UHFFFAOYSA-N
XLogP3.32
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.05
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine (CID 12674667) is 1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine is [H]/N=C(\N)N(CC1CC1)c1c(Br)cccc1Br.
What is the InChIKey of 1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine?
The InChIKey is IIRYEPNENWQVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3/c12-8-2-1-3-9(13)10(8)16(11(14)15)6-7-4-5-7/h1-3,7H,4-6H2,(H3,14,15).
What are the key properties of 1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine?
1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine has a molecular weight of 347.05 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-1-(2,6-dibromophenyl)guanidine is sourced from PubChem (CID 12674667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).