1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide

C16H26IN3 — CID 111098384

IUPAC1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2ccccc2C)CC1.I
InChIInChI=1S/C16H25N3.HI/c1-4-19(5-2)15(17)18-12-16(10-11-16)14-9-7-6-8-13(14)3;/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18);1H
InChIKeyALHLGNATDZXMIO-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.30
Rot. Bonds5

About 1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide

1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111098384) has the molecular formula C16H26IN3 and a molecular weight of 387.31 g/mol. Its IUPAC name is 1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID111098384
Molecular FormulaC16H26IN3
Molecular Weight387.31 g/mol
Exact Mass387.12
IUPAC Name1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2ccccc2C)CC1.I
InChIInChI=1S/C16H25N3.HI/c1-4-19(5-2)15(17)18-12-16(10-11-16)14-9-7-6-8-13(14)3;/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18);1H
InChIKeyALHLGNATDZXMIO-UHFFFAOYSA-N
XLogP3.30
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111098373
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111098218
1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081220
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine
CID 111125690
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
CID 111077393
1-[1-(fluoromethyl)cyclopropyl]-2-methylbenzene
CID 84716994
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343948
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110941791
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110928186
1-butyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081007
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474960

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111098384) is 1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/CC1(c2ccccc2C)CC1.I.
What is the InChIKey of 1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is ALHLGNATDZXMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3.HI/c1-4-19(5-2)15(17)18-12-16(10-11-16)14-9-7-6-8-13(14)3;/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18);1H.
What are the key properties of 1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 387.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111098384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).