2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine

C15H16ClN3O — CID 111465066

IUPAC2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccccc1COc1ccccc1Cl
InChIInChI=1S/C15H16ClN3O/c16-13-7-3-4-8-14(13)20-10-12-6-2-1-5-11(12)9-19-15(17)18/h1-8H,9-10H2,(H4,17,18,19)
InChIKeyZXSHNZIJNRGXAM-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.69
Rot. Bonds5

About 2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine

2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine (PubChem CID 111465066) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine
PubChem CID111465066
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccccc1COc1ccccc1Cl
InChIInChI=1S/C15H16ClN3O/c16-13-7-3-4-8-14(13)20-10-12-6-2-1-5-11(12)9-19-15(17)18/h1-8H,9-10H2,(H4,17,18,19)
InChIKeyZXSHNZIJNRGXAM-UHFFFAOYSA-N
XLogP2.69
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.69
H-Bond Donors ≤ 52
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

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CID 22366404
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CID 70539652
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
2-amino-N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-2-methylpropanamide
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2-[(2-chlorophenyl)methoxy]aniline;hydrochloride
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5-chloro-2-[(2-chlorophenoxy)methyl]phenol
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4-amino-N-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]butanamide
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CID 117181875

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine?
The IUPAC name of 2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine (CID 111465066) is 2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine is NC(N)=NCc1ccccc1COc1ccccc1Cl.
What is the InChIKey of 2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine?
The InChIKey is ZXSHNZIJNRGXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-13-7-3-4-8-14(13)20-10-12-6-2-1-5-11(12)9-19-15(17)18/h1-8H,9-10H2,(H4,17,18,19).
What are the key properties of 2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine?
2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine has a molecular weight of 289.77 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111465066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).