1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine

C14H22ClN3 — CID 110967304

IUPAC1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccccc1Cl)NC(C)(C)C
InChIInChI=1S/C14H22ClN3/c1-14(2,3)18-13(16-4)17-10-9-11-7-5-6-8-12(11)15/h5-8H,9-10H2,1-4H3,(H2,16,17,18)
InChIKeyKQXSBPQFIGSMTQ-UHFFFAOYSA-N
MW267.80 g/mol
LogP2.85
Rot. Bonds3

About 1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine

1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine (PubChem CID 110967304) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
PubChem CID110967304
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccccc1Cl)NC(C)(C)C
InChIInChI=1S/C14H22ClN3/c1-14(2,3)18-13(16-4)17-10-9-11-7-5-6-8-12(11)15/h5-8H,9-10H2,1-4H3,(H2,16,17,18)
InChIKeyKQXSBPQFIGSMTQ-UHFFFAOYSA-N
XLogP2.85
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.85
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-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine
CID 111547129
1-[2-(tert-butylamino)ethyl]-3-[(2-chlorophenyl)methyl]-2-methylguanidine
CID 111761765
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351240
1-tert-butyl-3-[2-(3,5-dichlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110964836
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351239
1-tert-butyl-3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine
CID 111547181
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111882941
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111882975
N-tert-butyl-2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111174151
1-(2-butoxyethyl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111883206
1-tert-butyl-3-[2-(2,3-dichlorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110964298

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine (CID 110967304) is 1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccccc1Cl)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine?
The InChIKey is KQXSBPQFIGSMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-14(2,3)18-13(16-4)17-10-9-11-7-5-6-8-12(11)15/h5-8H,9-10H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine?
1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine has a molecular weight of 267.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 110967304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).