1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine

C13H20ClN3 — CID 110920367

IUPAC1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
SMILESCCC(C)N/C(N)=N/CCc1ccccc1Cl
InChIInChI=1S/C13H20ClN3/c1-3-10(2)17-13(15)16-9-8-11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3,(H3,15,16,17)
InChIKeyCTTWKKWYVWJCDS-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.59
Rot. Bonds5

About 1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine

1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine (PubChem CID 110920367) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
PubChem CID110920367
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine
SMILESCCC(C)N/C(N)=N/CCc1ccccc1Cl
InChIInChI=1S/C13H20ClN3/c1-3-10(2)17-13(15)16-9-8-11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3,(H3,15,16,17)
InChIKeyCTTWKKWYVWJCDS-UHFFFAOYSA-N
XLogP2.59
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.59
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-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414
1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 111044364
2-[2-(2-chlorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127093
1-butan-2-yl-2-[2-(2,4-dimethylphenyl)ethyl]guanidine;hydroiodide
CID 110921044
1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111107690
1-butan-2-yl-2-[2-(7-ethyl-1H-indol-3-yl)ethyl]guanidine
CID 111117715
1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
CID 110919328
2-[2-(2-chlorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110925966
1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
CID 122081856
1-butan-2-yl-2-[2-(7-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111464833
2-[2-(2-ethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111100181
1-butan-2-yl-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110920131

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine (CID 110920367) is 1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine is CCC(C)N/C(N)=N/CCc1ccccc1Cl.
What is the InChIKey of 1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine?
The InChIKey is CTTWKKWYVWJCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-3-10(2)17-13(15)16-9-8-11-6-4-5-7-12(11)14/h4-7,10H,3,8-9H2,1-2H3,(H3,15,16,17).
What are the key properties of 1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine?
1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine has a molecular weight of 253.78 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[2-(2-chlorophenyl)ethyl]guanidine is sourced from PubChem (CID 110920367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).