2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide

C13H31IN4 — CID 111227154

IUPAC2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCCCN(C)C(C)C.I
InChIInChI=1S/C13H30N4.HI/c1-6-9-15-13(14-4)16-10-7-8-11-17(5)12(2)3;/h12H,6-11H2,1-5H3,(H2,14,15,16);1H
InChIKeyWNCFMMFYEGCVFS-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.30
Rot. Bonds8

About 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide

2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide (PubChem CID 111227154) has the molecular formula C13H31IN4 and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide
PubChem CID111227154
Molecular FormulaC13H31IN4
Molecular Weight370.32 g/mol
Exact Mass370.16
IUPAC Name2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCCCN(C)C(C)C.I
InChIInChI=1S/C13H30N4.HI/c1-6-9-15-13(14-4)16-10-7-8-11-17(5)12(2)3;/h12H,6-11H2,1-5H3,(H2,14,15,16);1H
InChIKeyWNCFMMFYEGCVFS-UHFFFAOYSA-N
XLogP2.30
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 110954845
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111389929
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111169076
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898480
1-(3-cyclohexyloxypropyl)-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111397047
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950133
1-(2-cycloheptyloxyethyl)-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111576077
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971118
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111216996
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111882777
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine
CID 111152364
1-butyl-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692306

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide (CID 111227154) is 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCCCCN(C)C(C)C.I.
What is the InChIKey of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide?
The InChIKey is WNCFMMFYEGCVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4.HI/c1-6-9-15-13(14-4)16-10-7-8-11-17(5)12(2)3;/h12H,6-11H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide?
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide has a molecular weight of 370.32 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111227154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).