1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine

C13H22N4 — CID 116512548

IUPAC1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NN
InChIInChI=1S/C13H22N4/c1-3-4-9-15-13(17-14)16-10-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10,14H2,1-2H3,(H2,15,16,17)
InChIKeyQGAAJJQCXGQTJV-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.70
Rot. Bonds5

About 1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine

1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 116512548) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
PubChem CID116512548
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NN
InChIInChI=1S/C13H22N4/c1-3-4-9-15-13(17-14)16-10-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10,14H2,1-2H3,(H2,15,16,17)
InChIKeyQGAAJJQCXGQTJV-UHFFFAOYSA-N
XLogP1.70
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-amino-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512550
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134
1-amino-3-butyl-2-(furan-3-ylmethyl)guanidine
CID 116516521
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111066411
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066410
1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111122367
1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 116515994
1-butyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111070476
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043145
1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111037904
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111112014

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine (CID 116512548) is 1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine is CCCCN/C(=N\Cc1ccc(C)cc1)NN.
What is the InChIKey of 1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is QGAAJJQCXGQTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-3-4-9-15-13(17-14)16-10-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine?
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 234.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 116512548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).