[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium

C15H26N2 — CID 87106757

IUPAC[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CN(CC)CC
InChIInChI=1S/C15H26N2/c1-5-17(6-2)12-13(3)15(16-4)14-10-8-7-9-11-14/h7-11,13,15H,4-6,12,16H2,1-3H3/t13-,15+/m0/s1
InChIKeyUITSBEMVNRYJCT-DZGCQCFKSA-N
MW234.39 g/mol
LogP2.06
Rot. Bonds7

About [(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium

[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium (PubChem CID 87106757) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is [(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium.

Molecular Properties

Compound Name[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium
PubChem CID87106757
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CN(CC)CC
InChIInChI=1S/C15H26N2/c1-5-17(6-2)12-13(3)15(16-4)14-10-8-7-9-11-14/h7-11,13,15H,4-6,12,16H2,1-3H3/t13-,15+/m0/s1
InChIKeyUITSBEMVNRYJCT-DZGCQCFKSA-N
XLogP2.06
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methylazanide
CID 87106758
[(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium
CID 87106541
N-ethyl-2-phenyl-N-propylpropan-1-amine
CID 143014369
N'-ethyl-2-methyl-N'-(2-methylpropyl)-1-phenylpropane-1,3-diamine
CID 62618547
[(1R,2S)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-methyl-1-phenylpropyl]-methanidylazanium
CID 87107021
3-[ethyl(2-ethylbutyl)amino]-2-methyl-1-phenylpropan-1-ol
CID 62617124
N',N'-diethyl-2-phenylpropane-1,3-diamine
CID 43532107
N,N',N'-triethyl-1-phenylethane-1,2-diamine
CID 60695169
2-benzhydryloxy-N,N,N',N'-tetraethylpropane-1,3-diamine;dihydrochloride
CID 3030850
(1R,2S)-2-(diethylaminomethyl)-1-phenylbutan-1-ol
CID 921494
N'-(cyclobutylmethyl)-N'-ethyl-2-methyl-1-phenylpropane-1,3-diamine
CID 107399437
(2R)-1-benzhydryloxy-3-(diethylamino)propan-2-ol
CID 2327359

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium?
The IUPAC name of [(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium (CID 87106757) is [(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium.
What is the SMILES notation for [(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium?
The canonical SMILES for [(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium is [CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CN(CC)CC.
What is the InChIKey of [(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium?
The InChIKey is UITSBEMVNRYJCT-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H26N2/c1-5-17(6-2)12-13(3)15(16-4)14-10-8-7-9-11-14/h7-11,13,15H,4-6,12,16H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of [(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium?
[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium has a molecular weight of 234.39 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]-methanidylazanium is sourced from PubChem (CID 87106757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).