1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine

C16H27ClN4 — CID 111357728

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCc1cccc(Cl)c1)NCC(C)(C)N(C)C
InChIInChI=1S/C16H27ClN4/c1-16(2,21(4)5)12-20-15(18-3)19-10-9-13-7-6-8-14(17)11-13/h6-8,11H,9-10,12H2,1-5H3,(H2,18,19,20)
InChIKeySGVBDXLSFRCFDI-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.39
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine

1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine (PubChem CID 111357728) has the molecular formula C16H27ClN4 and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
PubChem CID111357728
Molecular FormulaC16H27ClN4
Molecular Weight310.87 g/mol
Exact Mass310.19
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCc1cccc(Cl)c1)NCC(C)(C)N(C)C
InChIInChI=1S/C16H27ClN4/c1-16(2,21(4)5)12-20-15(18-3)19-10-9-13-7-6-8-14(17)11-13/h6-8,11H,9-10,12H2,1-5H3,(H2,18,19,20)
InChIKeySGVBDXLSFRCFDI-UHFFFAOYSA-N
XLogP2.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.39
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

1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111176819
1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111358195
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111358686
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
tert-butyl N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111358247
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110982259
1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111357830
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349188
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111197818

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine (CID 111357728) is 1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine is C/N=C(/NCCc1cccc(Cl)c1)NCC(C)(C)N(C)C.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine?
The InChIKey is SGVBDXLSFRCFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4/c1-16(2,21(4)5)12-20-15(18-3)19-10-9-13-7-6-8-14(17)11-13/h6-8,11H,9-10,12H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine?
1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine has a molecular weight of 310.87 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111357728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).