1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine

C16H18ClN3O — CID 67952510

IUPAC1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1ccc(Oc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C16H18ClN3O/c1-11-9-14(7-8-15(11)17)21-13-5-3-12(4-6-13)10-20(2)16(18)19/h3-9H,10H2,1-2H3,(H3,18,19)
InChIKeyAHJOOBNKKHVNGJ-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.77
Rot. Bonds4

About 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine

1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine (PubChem CID 67952510) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine
PubChem CID67952510
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1ccc(Oc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C16H18ClN3O/c1-11-9-14(7-8-15(11)17)21-13-5-3-12(4-6-13)10-20(2)16(18)19/h3-9H,10H2,1-2H3,(H3,18,19)
InChIKeyAHJOOBNKKHVNGJ-UHFFFAOYSA-N
XLogP3.77
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.77
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

2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarboximidamide
CID 107279532
2-(4-chloro-3-methylphenoxy)ethanimidamide
CID 43185947
1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 44827695
N-carbamimidoyl-4-chloro-6-[4-(diethylaminomethyl)phenoxy]-N-methyl-1H-indole-2-carboxamide
CID 54157917
2-methyl-4-(4-propylphenoxy)benzenecarboximidamide
CID 81276494
4-(4-bromo-3-methylphenoxy)-2-chlorobenzenecarboximidamide
CID 83140790
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
CID 55825188
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
4-(bromomethyl)-2-chloro-1-(4-chloro-3-methylphenoxy)benzene
CID 107086354
1-methyl-1-[(2-phenoxyphenyl)methyl]guanidine
CID 121451349
N-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63552535
1-methyl-1-[(5-methylfuran-2-yl)methyl]guanidine
CID 60723769

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine?
The IUPAC name of 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine (CID 67952510) is 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine?
The canonical SMILES for 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine is [H]/N=C(\N)N(C)Cc1ccc(Oc2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine?
The InChIKey is AHJOOBNKKHVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11-9-14(7-8-15(11)17)21-13-5-3-12(4-6-13)10-20(2)16(18)19/h3-9H,10H2,1-2H3,(H3,18,19).
What are the key properties of 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine?
1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine has a molecular weight of 303.79 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl]-1-methylguanidine is sourced from PubChem (CID 67952510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).