2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine

C13H29N3O — CID 110977931

IUPAC2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCC(C)C)NCCC(C)C
InChIInChI=1S/C13H29N3O/c1-11(2)6-7-15-13(14-5)16-8-9-17-10-12(3)4/h11-12H,6-10H2,1-5H3,(H2,14,15,16)
InChIKeyMTEARILPKNKPSW-UHFFFAOYSA-N
MW243.39 g/mol
LogP1.87
Rot. Bonds8

About 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine

2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine (PubChem CID 110977931) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
PubChem CID110977931
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCC(C)C)NCCC(C)C
InChIInChI=1S/C13H29N3O/c1-11(2)6-7-15-13(14-5)16-8-9-17-10-12(3)4/h11-12H,6-10H2,1-5H3,(H2,14,15,16)
InChIKeyMTEARILPKNKPSW-UHFFFAOYSA-N
XLogP1.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111227714
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111494846
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111605965
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111768537
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine
CID 111199726
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111519175
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373126

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine (CID 110977931) is 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine is C/N=C(\NCCOCC(C)C)NCCC(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine?
The InChIKey is MTEARILPKNKPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-11(2)6-7-15-13(14-5)16-8-9-17-10-12(3)4/h11-12H,6-10H2,1-5H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine?
2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine has a molecular weight of 243.39 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine is sourced from PubChem (CID 110977931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).