(2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol

C12H27NO — CID 96784182

IUPAC(2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol
SMILESCCCCCC[C@@H](C)NCC[C@H](C)O
InChIInChI=1S/C12H27NO/c1-4-5-6-7-8-11(2)13-10-9-12(3)14/h11-14H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyILQXFCAOKCEYRJ-NEPJUHHUSA-N
MW201.35 g/mol
LogP2.71
Rot. Bonds9

About (2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol

(2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol (PubChem CID 96784182) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is (2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol
PubChem CID96784182
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name(2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol
SMILESCCCCCC[C@@H](C)NCC[C@H](C)O
InChIInChI=1S/C12H27NO/c1-4-5-6-7-8-11(2)13-10-9-12(3)14/h11-14H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyILQXFCAOKCEYRJ-NEPJUHHUSA-N
XLogP2.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[[(2R)-heptan-2-yl]amino]butan-2-ol
CID 97030460
(2R)-4-[[(2S)-heptan-2-yl]amino]butan-2-ol
CID 97030461
4-methyl-1-(octan-2-ylamino)pentan-3-ol
CID 115723509
N-octan-2-ylnonan-1-amine
CID 63491715
N-propylnonan-2-amine
CID 43129664
N-heptan-2-yldodecan-1-amine
CID 63491878
N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylundecan-1-amine
CID 150124606
N-butylundecan-2-amine
CID 90035852
4-(undecan-6-ylamino)butan-2-ol
CID 64927734
(2S)-octadecan-2-ol
CID 25022019
octan-2-ol
CID 20083

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol?
The IUPAC name of (2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol (CID 96784182) is (2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol.
What is the SMILES notation for (2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol?
The canonical SMILES for (2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol is CCCCCC[C@@H](C)NCC[C@H](C)O.
What is the InChIKey of (2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol?
The InChIKey is ILQXFCAOKCEYRJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H27NO/c1-4-5-6-7-8-11(2)13-10-9-12(3)14/h11-14H,4-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol?
(2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol has a molecular weight of 201.35 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2R)-octan-2-yl]amino]butan-2-ol is sourced from PubChem (CID 96784182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).