1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine

C12H28N4 — CID 52508128

IUPAC1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/C[C@@H](C)N(CC)CC
InChIInChI=1S/C12H28N4/c1-6-10(4)15-12(13)14-9-11(5)16(7-2)8-3/h10-11H,6-9H2,1-5H3,(H3,13,14,15)/t10-,11+/m0/s1
InChIKeyBFEQEGODLFGMMD-WDEREUQCSA-N
MW228.38 g/mol
LogP1.42
Rot. Bonds7

About 1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine

1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine (PubChem CID 52508128) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine
PubChem CID52508128
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Name1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/C[C@@H](C)N(CC)CC
InChIInChI=1S/C12H28N4/c1-6-10(4)15-12(13)14-9-11(5)16(7-2)8-3/h10-11H,6-9H2,1-5H3,(H3,13,14,15)/t10-,11+/m0/s1
InChIKeyBFEQEGODLFGMMD-WDEREUQCSA-N
XLogP1.42
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.42
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'}

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-yl)-N'-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-N'-methylpropane-1,3-diamine
CID 11161484
N'-(4,5-dihydro-1H-imidazol-2-yl)-N-propylpropane-1,3-diamine
CID 44314042
(4S)-1-[4-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]butyl]-4-butyl-4,5-dihydroimidazol-2-amine
CID 145963441
1-[4-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]butyl]-4,5-dihydroimidazol-2-amine
CID 145963568
(5S)-5-(4-aminobutyl)-1-butyl-4,5-dihydroimidazol-2-amine
CID 23640806
(4S)-4-[2-(dimethylamino)ethyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide
CID 136184127
2-methyl-1-[2-[[(E)-N'-methylcarbamimidoyl]-sec-butyl-amino]ethyl]-1-sec-butyl-guanidine
CID 469977
1,1-Diethyl-2,3-di(propan-2-yl)guanidine
CID 15827441
N-(2-fluoroethyl)-1-propan-2-yl-4,5-dihydroimidazol-2-amine
CID 117682042
1-butan-2-yl-N-(2-fluoroethyl)-4,5-dihydroimidazol-2-amine
CID 138502581
2-(2-fluoroethyl)-1-[(2S)-3-(methylamino)butan-2-yl]guanidine
CID 174028362
1-Butan-2-yl-2-propylguanidine
CID 13600217

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine?
The IUPAC name of 1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine (CID 52508128) is 1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine is CC[C@H](C)N/C(N)=N/C[C@@H](C)N(CC)CC.
What is the InChIKey of 1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine?
The InChIKey is BFEQEGODLFGMMD-WDEREUQCSA-N. The full InChI is InChI=1S/C12H28N4/c1-6-10(4)15-12(13)14-9-11(5)16(7-2)8-3/h10-11H,6-9H2,1-5H3,(H3,13,14,15)/t10-,11+/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine?
1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine has a molecular weight of 228.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-2-[(2R)-2-(diethylamino)propyl]guanidine is sourced from PubChem (CID 52508128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).