1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide

C15H25ClIN3O — CID 111493859

IUPAC1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1cccc(Cl)c1)NC(C)(C)C.I
InChIInChI=1S/C15H24ClN3O.HI/c1-11(20-13-8-6-7-12(16)9-13)10-18-14(17-5)19-15(2,3)4;/h6-9,11H,10H2,1-5H3,(H2,17,18,19);1H
InChIKeyQCZWCGXQUGVURM-UHFFFAOYSA-N
MW425.74 g/mol
LogP3.69
Rot. Bonds4

About 1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111493859) has the molecular formula C15H25ClIN3O and a molecular weight of 425.74 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111493859
Molecular FormulaC15H25ClIN3O
Molecular Weight425.74 g/mol
Exact Mass425.07
IUPAC Name1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1cccc(Cl)c1)NC(C)(C)C.I
InChIInChI=1S/C15H24ClN3O.HI/c1-11(20-13-8-6-7-12(16)9-13)10-18-14(17-5)19-15(2,3)4;/h6-9,11H,10H2,1-5H3,(H2,17,18,19);1H
InChIKeyQCZWCGXQUGVURM-UHFFFAOYSA-N
XLogP3.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.74
LogP ≤ 53.69
H-Bond Donors ≤ 52
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-tert-butyl-2-methyl-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111547220
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512865
1-[2-(3-chlorophenoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491881
1-[2-(3-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111513070
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111513609
1-tert-butyl-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111493678
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111494192
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxypropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111788740
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111522080
1-[2-(3-chlorophenoxy)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111514143
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-3,3-dimethylbutanamide
CID 119807122
N-[2-(3-chlorophenoxy)propyl]-2-methyl-3-(methylamino)propanamide
CID 119807128

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111493859) is 1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(C)Oc1cccc(Cl)c1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is QCZWCGXQUGVURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O.HI/c1-11(20-13-8-6-7-12(16)9-13)10-18-14(17-5)19-15(2,3)4;/h6-9,11H,10H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 425.74 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(3-chlorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111493859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).