2-benzyl-1-butan-2-yl-1-methylguanidine

C13H21N3 — CID 130159853

IUPAC2-benzyl-1-butan-2-yl-1-methylguanidine
SMILESCCC(C)N(C)/C(N)=N/Cc1ccccc1
InChIInChI=1S/C13H21N3/c1-4-11(2)16(3)13(14)15-10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H2,14,15)
InChIKeyIPTDXDXZURJOFI-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.23
Rot. Bonds4

About 2-benzyl-1-butan-2-yl-1-methylguanidine

2-benzyl-1-butan-2-yl-1-methylguanidine (PubChem CID 130159853) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-benzyl-1-butan-2-yl-1-methylguanidine.

Molecular Properties

Compound Name2-benzyl-1-butan-2-yl-1-methylguanidine
PubChem CID130159853
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name2-benzyl-1-butan-2-yl-1-methylguanidine
SMILESCCC(C)N(C)/C(N)=N/Cc1ccccc1
InChIInChI=1S/C13H21N3/c1-4-11(2)16(3)13(14)15-10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H2,14,15)
InChIKeyIPTDXDXZURJOFI-UHFFFAOYSA-N
XLogP2.23
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-benzyl-1-butan-2-yl-1-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1-[2-(dimethylamino)ethyl]-1-methylguanidine
CID 130557075
N'-benzylpropanimidamide
CID 45122449
1-butan-2-yl-1-methyl-2-propylguanidine
CID 62359367
N-benzyl-2,4-dimethylpentan-3-imine
CID 15160187
2-benzyl-1-carbamimidoyl-1-propylguanidine
CID 24839408
2-amino-1-butan-2-yl-1-methylguanidine
CID 77053924
N'-benzyl-N,N-dimethylethanimidamide
CID 525276
2-benzyl-1-propan-2-yloxyguanidine
CID 130964833
N'-benzyl-2-hydroxyethanimidamide
CID 90668671
N-benzyl-N-methylbutan-2-amine
CID 15496809
2-benzyl-1-phenylguanidine
CID 12910062
1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-butan-2-yl-1-methylguanidine?
The IUPAC name of 2-benzyl-1-butan-2-yl-1-methylguanidine (CID 130159853) is 2-benzyl-1-butan-2-yl-1-methylguanidine.
What is the SMILES notation for 2-benzyl-1-butan-2-yl-1-methylguanidine?
The canonical SMILES for 2-benzyl-1-butan-2-yl-1-methylguanidine is CCC(C)N(C)/C(N)=N/Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-butan-2-yl-1-methylguanidine?
The InChIKey is IPTDXDXZURJOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-11(2)16(3)13(14)15-10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H2,14,15).
What are the key properties of 2-benzyl-1-butan-2-yl-1-methylguanidine?
2-benzyl-1-butan-2-yl-1-methylguanidine has a molecular weight of 219.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-butan-2-yl-1-methylguanidine is sourced from PubChem (CID 130159853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).