3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine

C15H26N4O — CID 116514540

IUPAC3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCOCCC/N=C(\NN)N(C)Cc1ccccc1C
InChIInChI=1S/C15H26N4O/c1-4-20-11-7-10-17-15(18-16)19(3)12-14-9-6-5-8-13(14)2/h5-6,8-9H,4,7,10-12,16H2,1-3H3,(H,17,18)
InChIKeyDXLBGOOIJYYRIC-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.67
Rot. Bonds7

About 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine

3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine (PubChem CID 116514540) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine
PubChem CID116514540
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCOCCC/N=C(\NN)N(C)Cc1ccccc1C
InChIInChI=1S/C15H26N4O/c1-4-20-11-7-10-17-15(18-16)19(3)12-14-9-6-5-8-13(14)2/h5-6,8-9H,4,7,10-12,16H2,1-3H3,(H,17,18)
InChIKeyDXLBGOOIJYYRIC-UHFFFAOYSA-N
XLogP1.67
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine
CID 116514718
3-amino-2-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 116513039
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
3-(4-ethoxybutyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286892
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859
3-amino-2-(3-ethoxypropyl)-1-methyl-1-propylguanidine
CID 104883516
3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine
CID 104884465
1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 111275822
3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
CID 104883670
3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine
CID 104885234
3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine
CID 116512961
3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine
CID 116514002

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine (CID 116514540) is 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine is CCOCCC/N=C(\NN)N(C)Cc1ccccc1C.
What is the InChIKey of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The InChIKey is DXLBGOOIJYYRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-4-20-11-7-10-17-15(18-16)19(3)12-14-9-6-5-8-13(14)2/h5-6,8-9H,4,7,10-12,16H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine has a molecular weight of 278.40 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 116514540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).