2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide

C15H26IN3O — CID 111067385

IUPAC2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCc1ccc(C(O)C/N=C(\N)NCCC(C)C)cc1.I
InChIInChI=1S/C15H25N3O.HI/c1-11(2)8-9-17-15(16)18-10-14(19)13-6-4-12(3)5-7-13;/h4-7,11,14,19H,8-10H2,1-3H3,(H3,16,17,18);1H
InChIKeyKRKFLGOWSQARJV-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.60
Rot. Bonds6

About 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111067385) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111067385
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCc1ccc(C(O)C/N=C(\N)NCCC(C)C)cc1.I
InChIInChI=1S/C15H25N3O.HI/c1-11(2)8-9-17-15(16)18-10-14(19)13-6-4-12(3)5-7-13;/h4-7,11,14,19H,8-10H2,1-3H3,(H3,16,17,18);1H
InChIKeyKRKFLGOWSQARJV-UHFFFAOYSA-N
XLogP2.60
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-(3-methylbutyl)guanidine
CID 110978695
1-(3-methylbutyl)-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030275
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111056482
2-(2-hydroxy-3-phenylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111099775
2-(3-hydroxy-2-phenylpropyl)-1-(3-methylbutyl)guanidine
CID 111799956
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-propylguanidine;hydroiodide
CID 111228170
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111814335
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-octylguanidine
CID 111067464
2-(3-methylbutyl)-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026821

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111067385) is 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide is Cc1ccc(C(O)C/N=C(\N)NCCC(C)C)cc1.I.
What is the InChIKey of 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is KRKFLGOWSQARJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-11(2)8-9-17-15(16)18-10-14(19)13-6-4-12(3)5-7-13;/h4-7,11,14,19H,8-10H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111067385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).