1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

C15H27IN4 — CID 111125603

IUPAC1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(N(C)C)cc1)NC(C)C.I
InChIInChI=1S/C15H26N4.HI/c1-12(2)18-15(16-3)17-11-10-13-6-8-14(9-7-13)19(4)5;/h6-9,12H,10-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyHKKQGUINQXDVHK-UHFFFAOYSA-N
MW390.31 g/mol
LogP2.49
Rot. Bonds5

About 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125603) has the molecular formula C15H27IN4 and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125603
Molecular FormulaC15H27IN4
Molecular Weight390.31 g/mol
Exact Mass390.13
IUPAC Name1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(N(C)C)cc1)NC(C)C.I
InChIInChI=1S/C15H26N4.HI/c1-12(2)18-15(16-3)17-11-10-13-6-8-14(9-7-13)19(4)5;/h6-9,12H,10-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyHKKQGUINQXDVHK-UHFFFAOYSA-N
XLogP2.49
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[2-(4-fluorophenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123694
1-[5-(diethylamino)pentan-2-yl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine
CID 110998649
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propylguanidine
CID 111228441
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235810
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125708
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine;hydroiodide
CID 111215164
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931554
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224923
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126426
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123730
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853019

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111125603) is 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCCc1ccc(N(C)C)cc1)NC(C)C.I.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is HKKQGUINQXDVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4.HI/c1-12(2)18-15(16-3)17-11-10-13-6-8-14(9-7-13)19(4)5;/h6-9,12H,10-11H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 390.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).