1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine

C13H27N3 — CID 144528554

IUPAC1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine
SMILESCC[C@H](C)N(CC)/C(=N/C=C(C)C)N(C)C
InChIInChI=1S/C13H27N3/c1-8-12(5)16(9-2)13(15(6)7)14-10-11(3)4/h10,12H,8-9H2,1-7H3/b14-13+/t12-/m0/s1
InChIKeyXCQFYGMAYFMUPI-FWJVZWRSSA-N
MW225.38 g/mol
LogP2.95
Rot. Bonds4

About 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine

1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine (PubChem CID 144528554) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine
PubChem CID144528554
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine
SMILESCC[C@H](C)N(CC)/C(=N/C=C(C)C)N(C)C
InChIInChI=1S/C13H27N3/c1-8-12(5)16(9-2)13(15(6)7)14-10-11(3)4/h10,12H,8-9H2,1-7H3/b14-13+/t12-/m0/s1
InChIKeyXCQFYGMAYFMUPI-FWJVZWRSSA-N
XLogP2.95
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine?
The IUPAC name of 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine (CID 144528554) is 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine is CC[C@H](C)N(CC)/C(=N/C=C(C)C)N(C)C.
What is the InChIKey of 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine?
The InChIKey is XCQFYGMAYFMUPI-FWJVZWRSSA-N. The full InChI is InChI=1S/C13H27N3/c1-8-12(5)16(9-2)13(15(6)7)14-10-11(3)4/h10,12H,8-9H2,1-7H3/b14-13+/t12-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine?
1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine has a molecular weight of 225.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine is sourced from PubChem (CID 144528554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).