1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine

C12H16ClN3 — CID 71879319

IUPAC1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1Cl)NC1CC1
InChIInChI=1S/C12H16ClN3/c1-14-12(16-10-6-7-10)15-8-9-4-2-3-5-11(9)13/h2-5,10H,6-8H2,1H3,(H2,14,15,16)
InChIKeyDPGATTSYVIJPMN-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.17
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine

1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine (PubChem CID 71879319) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
PubChem CID71879319
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1Cl)NC1CC1
InChIInChI=1S/C12H16ClN3/c1-14-12(16-10-6-7-10)15-8-9-4-2-3-5-11(9)13/h2-5,10H,6-8H2,1H3,(H2,14,15,16)
InChIKeyDPGATTSYVIJPMN-UHFFFAOYSA-N
XLogP2.17
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.17
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-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine (CID 71879319) is 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine is C/N=C(\NCc1ccccc1Cl)NC1CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine?
The InChIKey is DPGATTSYVIJPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-14-12(16-10-6-7-10)15-8-9-4-2-3-5-11(9)13/h2-5,10H,6-8H2,1H3,(H2,14,15,16).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine?
1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine has a molecular weight of 237.73 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine is sourced from PubChem (CID 71879319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).