2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine

C15H22BrN3O — CID 111986469

IUPAC2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCCO
InChIInChI=1S/C15H22BrN3O/c1-2-17-14(18-9-10-20)19-11-15(7-8-15)12-5-3-4-6-13(12)16/h3-6,20H,2,7-11H2,1H3,(H2,17,18,19)
InChIKeyYULVQHXMQUEKTF-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.03
Rot. Bonds6

About 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine (PubChem CID 111986469) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
PubChem CID111986469
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
SMILESCCN/C(=N\CC1(c2ccccc2Br)CC1)NCCO
InChIInChI=1S/C15H22BrN3O/c1-2-17-14(18-9-10-20)19-11-15(7-8-15)12-5-3-4-6-13(12)16/h3-6,20H,2,7-11H2,1H3,(H2,17,18,19)
InChIKeyYULVQHXMQUEKTF-UHFFFAOYSA-N
XLogP2.03
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111649983
3-[[N'-[[1-(2-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111649898
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111649851
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111649969
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111650062
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981425
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111650115
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111649846
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110941791
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343948
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474960

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine?
The IUPAC name of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine (CID 111986469) is 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine.
What is the SMILES notation for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine?
The canonical SMILES for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine is CCN/C(=N\CC1(c2ccccc2Br)CC1)NCCO.
What is the InChIKey of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine?
The InChIKey is YULVQHXMQUEKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-2-17-14(18-9-10-20)19-11-15(7-8-15)12-5-3-4-6-13(12)16/h3-6,20H,2,7-11H2,1H3,(H2,17,18,19).
What are the key properties of 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine?
2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine has a molecular weight of 340.27 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine is sourced from PubChem (CID 111986469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).