1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

C14H24IN3 — CID 111046250

IUPAC1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCc1cccc(C/N=C(\N)NCCC(C)C)c1.I
InChIInChI=1S/C14H23N3.HI/c1-11(2)7-8-16-14(15)17-10-13-6-4-5-12(3)9-13;/h4-6,9,11H,7-8,10H2,1-3H3,(H3,15,16,17);1H
InChIKeyPYSYLQLMRFIFDR-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.06
Rot. Bonds5

About 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111046250) has the molecular formula C14H24IN3 and a molecular weight of 361.27 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111046250
Molecular FormulaC14H24IN3
Molecular Weight361.27 g/mol
Exact Mass361.10
IUPAC Name1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCc1cccc(C/N=C(\N)NCCC(C)C)c1.I
InChIInChI=1S/C14H23N3.HI/c1-11(2)7-8-16-14(15)17-10-13-6-4-5-12(3)9-13;/h4-6,9,11H,7-8,10H2,1-3H3,(H3,15,16,17);1H
InChIKeyPYSYLQLMRFIFDR-UHFFFAOYSA-N
XLogP3.06
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.06
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide 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

1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096635
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111049424
2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
1-amino-2-[(3-methylphenyl)methyl]guanidine
CID 64868829
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808625
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
N-[3-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046737
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
1-(3-methylbutyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111050442
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111046250) is 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is Cc1cccc(C/N=C(\N)NCCC(C)C)c1.I.
What is the InChIKey of 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PYSYLQLMRFIFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3.HI/c1-11(2)7-8-16-14(15)17-10-13-6-4-5-12(3)9-13;/h4-6,9,11H,7-8,10H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 361.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111046250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).