1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

C14H22ClN3 — CID 111001635

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1ccccc1Cl)NC(C)C(C)C
InChIInChI=1S/C14H22ClN3/c1-10(2)11(3)18-14(16-4)17-9-12-7-5-6-8-13(12)15/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18)
InChIKeyNXEFNJGTXJINRN-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.05
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111001635) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111001635
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1ccccc1Cl)NC(C)C(C)C
InChIInChI=1S/C14H22ClN3/c1-10(2)11(3)18-14(16-4)17-9-12-7-5-6-8-13(12)15/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18)
InChIKeyNXEFNJGTXJINRN-UHFFFAOYSA-N
XLogP3.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.05
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

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002438
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111173878
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001180
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002923
1-[2-[butyl(methyl)amino]ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111781588
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111175339
1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111761765
1-[(2-chlorophenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111175620

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111001635) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is C/N=C(/NCc1ccccc1Cl)NC(C)C(C)C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is NXEFNJGTXJINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-10(2)11(3)18-14(16-4)17-9-12-7-5-6-8-13(12)15/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 267.80 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111001635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).