1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine

C12H26N4 — CID 111096370

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCN(C)C(C)CC
InChIInChI=1S/C12H26N4/c1-6-11(4)16(5)8-7-14-12(13)15-9-10(2)3/h11H,2,6-9H2,1,3-5H3,(H3,13,14,15)
InChIKeyYMIXBFKNAMQLLG-UHFFFAOYSA-N
MW226.37 g/mol
LogP1.20
Rot. Bonds7

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111096370) has the molecular formula C12H26N4 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111096370
Molecular FormulaC12H26N4
Molecular Weight226.37 g/mol
Exact Mass226.22
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCN(C)C(C)CC
InChIInChI=1S/C12H26N4/c1-6-11(4)16(5)8-7-14-12(13)15-9-10(2)3/h11H,2,6-9H2,1,3-5H3,(H3,13,14,15)
InChIKeyYMIXBFKNAMQLLG-UHFFFAOYSA-N
XLogP1.20
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methylprop-2-enyl)-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 111803220
1-[4-Methyl-1-(3-methylbut-2-enyl)-4,5-dihydroimidazol-2-yl]piperazine
CID 91388993
N,N,6,7-tetramethyl-2-prop-2-enylimino-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine
CID 137139798
5-methyl-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,4-dihydropyrimidine
CID 143698801
6-methyl-5-N-(2-methylprop-2-enyl)-1,4-dihydropyrimidine-2,4,5-triamine
CID 163970964
1-(2-Aminoethyl)-2-(3-methylbut-2-enyl)guanidine
CID 24879370
1-Butan-2-yl-2-[2-(diethylamino)propyl]guanidine
CID 47092703
1-[(2R)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine
CID 52508126
1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine
CID 52508128
1-[(2R)-butan-2-yl]-2-[(2S)-2-(diethylamino)propyl]guanidine
CID 52508130
1-[(2S)-butan-2-yl]-2-[(2S)-2-(diethylamino)propyl]guanidine
CID 52508132
1-[1-(Diethylamino)propan-2-yl]-2-methylguanidine
CID 62360443

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine (CID 111096370) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCN(C)C(C)CC.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is YMIXBFKNAMQLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4/c1-6-11(4)16(5)8-7-14-12(13)15-9-10(2)3/h11H,2,6-9H2,1,3-5H3,(H3,13,14,15).
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine?
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 226.37 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111096370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).