1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine

C17H29N3 — CID 110945718

IUPAC1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
SMILESCCC(C)N/C(=N\C)NCC(C)(C)c1ccc(C)cc1
InChIInChI=1S/C17H29N3/c1-7-14(3)20-16(18-6)19-12-17(4,5)15-10-8-13(2)9-11-15/h8-11,14H,7,12H2,1-6H3,(H2,18,19,20)
InChIKeyWMMAXVQNUJXTQU-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.24
Rot. Bonds5

About 1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine

1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine (PubChem CID 110945718) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
PubChem CID110945718
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
SMILESCCC(C)N/C(=N\C)NCC(C)(C)c1ccc(C)cc1
InChIInChI=1S/C17H29N3/c1-7-14(3)20-16(18-6)19-12-17(4,5)15-10-8-13(2)9-11-15/h8-11,14H,7,12H2,1-6H3,(H2,18,19,20)
InChIKeyWMMAXVQNUJXTQU-UHFFFAOYSA-N
XLogP3.24
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111125676
N-butan-2-yl-2-methyl-2-(4-methylphenyl)propan-1-amine
CID 115716554
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629468
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708109
1-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine
CID 110946158
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970704
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine
CID 109429581
1-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179684
1-[2-(4-bromophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920080
1-[2-(4-chlorophenyl)-2-methylpropyl]-2,3-dimethylguanidine
CID 110920825
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111794231
1-[2-methyl-2-(4-methylphenyl)propyl]-3-(2-methylpropyl)urea
CID 113214142

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine (CID 110945718) is 1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine is CCC(C)N/C(=N\C)NCC(C)(C)c1ccc(C)cc1.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine?
The InChIKey is WMMAXVQNUJXTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-7-14(3)20-16(18-6)19-12-17(4,5)15-10-8-13(2)9-11-15/h8-11,14H,7,12H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine?
1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine has a molecular weight of 275.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[2-methyl-2-(4-methylphenyl)propyl]guanidine is sourced from PubChem (CID 110945718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).