1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine

C13H21N3O — CID 130767400

IUPAC1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine
SMILESC/N=C(\N)N(C)CCCOCc1ccccc1
InChIInChI=1S/C13H21N3O/c1-15-13(14)16(2)9-6-10-17-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H2,14,15)
InChIKeyQSSSMRLLRMLOMB-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.47
Rot. Bonds6

About 1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine

1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine (PubChem CID 130767400) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine
PubChem CID130767400
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine
SMILESC/N=C(\N)N(C)CCCOCc1ccccc1
InChIInChI=1S/C13H21N3O/c1-15-13(14)16(2)9-6-10-17-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H2,14,15)
InChIKeyQSSSMRLLRMLOMB-UHFFFAOYSA-N
XLogP1.47
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
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-dimethyl-1-pent-4-enyl-3-(4-phenylmethoxybutyl)guanidine
CID 109497077
2-[methyl(2-phenylmethoxyethyl)amino]propanamide
CID 130767373
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
1-methyl-2-(N'-methylcarbamimidoyl)-1-(2-phenylethyl)guanidine
CID 123140096
butoxymethylbenzene;ethane
CID 145341806
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
N-benzyl-3-[(4-methoxyphenyl)methoxy]-N-methylpropan-1-amine
CID 14909645
lithium;butoxymethylbenzene;hydride
CID 175482454
2-amino-N-methyl-2-phenyl-N-(2-phenylmethoxyethyl)acetamide
CID 119345164
butoxymethylbenzene;phenylmethanamine
CID 142079106
acetic acid;butoxymethylbenzene
CID 139463153
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine?
The IUPAC name of 1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine (CID 130767400) is 1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine is C/N=C(\N)N(C)CCCOCc1ccccc1.
What is the InChIKey of 1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine?
The InChIKey is QSSSMRLLRMLOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-15-13(14)16(2)9-6-10-17-11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3,(H2,14,15).
What are the key properties of 1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine?
1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine has a molecular weight of 235.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 130767400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).