2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol

C12H27NO2 — CID 29007498

IUPAC2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol
SMILESCCCCCC[C@H](C)NCCOCCO
InChIInChI=1S/C12H27NO2/c1-3-4-5-6-7-12(2)13-8-10-15-11-9-14/h12-14H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyVXBMRBFLSBNMAJ-LBPRGKRZSA-N
MW217.35 g/mol
LogP1.94
Rot. Bonds11

About 2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol

2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol (PubChem CID 29007498) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol
PubChem CID29007498
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol
SMILESCCCCCC[C@H](C)NCCOCCO
InChIInChI=1S/C12H27NO2/c1-3-4-5-6-7-12(2)13-8-10-15-11-9-14/h12-14H,3-11H2,1-2H3/t12-/m0/s1
InChIKeyVXBMRBFLSBNMAJ-LBPRGKRZSA-N
XLogP1.94
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]dodecan-1-ol
CID 175685061
N-(2-octoxyethyl)pentan-2-amine
CID 55196861
N-(2-undecoxyethyl)pentan-2-amine
CID 22091507
(4R)-4-(octylamino)pentan-1-ol
CID 98118615
2-[2-(hexadecan-2-ylamino)ethylamino]ethanol
CID 102117969
N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylnonan-1-amine
CID 63491715
N-propylnonan-2-amine
CID 43129664
N-heptan-2-yldodecan-1-amine
CID 63491878
N-butylundecan-2-amine
CID 90035852
N-octan-2-ylundecan-1-amine
CID 150124606
hexadecane;2-(2-hydroxyethoxy)ethanol
CID 87490818

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol (CID 29007498) is 2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol is CCCCCC[C@H](C)NCCOCCO.
What is the InChIKey of 2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol?
The InChIKey is VXBMRBFLSBNMAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H27NO2/c1-3-4-5-6-7-12(2)13-8-10-15-11-9-14/h12-14H,3-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol?
2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol has a molecular weight of 217.35 g/mol, XLogP of 1.94, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 29007498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).