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

C15H33N3 — CID 144528553

IUPAC1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine;ethane
SMILESCC.CC[C@H](C)N(CC)/C(=N/C=C(C)C)N(C)C
InChIInChI=1S/C13H27N3.C2H6/c1-8-12(5)16(9-2)13(15(6)7)14-10-11(3)4;1-2/h10,12H,8-9H2,1-7H3;1-2H3/b14-13+;/t12-;/m0./s1
InChIKeyNKNUNHPVVCCHPX-AFDIBMSISA-N
MW255.45 g/mol
LogP3.97
Rot. Bonds4

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

1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine;ethane (PubChem CID 144528553) has the molecular formula C15H33N3 and a molecular weight of 255.45 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine;ethane.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine;ethane
PubChem CID144528553
Molecular FormulaC15H33N3
Molecular Weight255.45 g/mol
Exact Mass255.27
IUPAC Name1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine;ethane
SMILESCC.CC[C@H](C)N(CC)/C(=N/C=C(C)C)N(C)C
InChIInChI=1S/C13H27N3.C2H6/c1-8-12(5)16(9-2)13(15(6)7)14-10-11(3)4;1-2/h10,12H,8-9H2,1-7H3;1-2H3/b14-13+;/t12-;/m0./s1
InChIKeyNKNUNHPVVCCHPX-AFDIBMSISA-N
XLogP3.97
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 53.97
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'}

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Related Compounds

Bis[ethyl(2-methylprop-2-enyl)amino]methylidene-dimethylazanium
CID 102055303
1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine
CID 144528554

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;ethane?
The IUPAC name of 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine;ethane (CID 144528553) is 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine;ethane.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine;ethane?
The canonical SMILES for 1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine;ethane is CC.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;ethane?
The InChIKey is NKNUNHPVVCCHPX-AFDIBMSISA-N. The full InChI is InChI=1S/C13H27N3.C2H6/c1-8-12(5)16(9-2)13(15(6)7)14-10-11(3)4;1-2/h10,12H,8-9H2,1-7H3;1-2H3/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;ethane?
1-[(2S)-butan-2-yl]-1-ethyl-3,3-dimethyl-2-(2-methylprop-1-enyl)guanidine;ethane has a molecular weight of 255.45 g/mol, XLogP of 3.97, 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;ethane is sourced from PubChem (CID 144528553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).