1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

C15H24ClN3O — CID 111832737

IUPAC1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCCCc1ccccc1Cl)NC(C)COC
InChIInChI=1S/C15H24ClN3O/c1-12(11-20-3)19-15(17-2)18-10-6-8-13-7-4-5-9-14(13)16/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyIFLWEQRUGTZPIG-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.47
Rot. Bonds7

About 1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111832737) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111832737
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCCCc1ccccc1Cl)NC(C)COC
InChIInChI=1S/C15H24ClN3O/c1-12(11-20-3)19-15(17-2)18-10-6-8-13-7-4-5-9-14(13)16/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyIFLWEQRUGTZPIG-UHFFFAOYSA-N
XLogP2.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.47
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'}

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Related Compounds

1-[2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237884
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111773935
1-[3-(2,4-dichlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235536
1-tert-butyl-3-[3-(2-chlorophenyl)propyl]-2-methylguanidine
CID 111547129
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235810
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111235445
1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111236534
1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111236637
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414
1-[(2-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235112
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111235415
1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471550

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111832737) is 1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is C/N=C(/NCCCc1ccccc1Cl)NC(C)COC.
What is the InChIKey of 1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is IFLWEQRUGTZPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-12(11-20-3)19-15(17-2)18-10-6-8-13-7-4-5-9-14(13)16/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 297.83 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111832737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).