(2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol

C14H29NO2 — CID 22865290

IUPAC(2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol
SMILESCC(C)C[C@H](O)[C@H](O)CNCC1CCCCC1
InChIInChI=1S/C14H29NO2/c1-11(2)8-13(16)14(17)10-15-9-12-6-4-3-5-7-12/h11-17H,3-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyGYUULZZLJFCXNO-UONOGXRCSA-N
MW243.39 g/mol
LogP1.92
Rot. Bonds7

About (2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol

(2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol (PubChem CID 22865290) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is (2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol
PubChem CID22865290
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name(2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol
SMILESCC(C)C[C@H](O)[C@H](O)CNCC1CCCCC1
InChIInChI=1S/C14H29NO2/c1-11(2)8-13(16)14(17)10-15-9-12-6-4-3-5-7-12/h11-17H,3-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyGYUULZZLJFCXNO-UONOGXRCSA-N
XLogP1.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol?
The IUPAC name of (2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol (CID 22865290) is (2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol.
What is the SMILES notation for (2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol?
The canonical SMILES for (2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol is CC(C)C[C@H](O)[C@H](O)CNCC1CCCCC1.
What is the InChIKey of (2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol?
The InChIKey is GYUULZZLJFCXNO-UONOGXRCSA-N. The full InChI is InChI=1S/C14H29NO2/c1-11(2)8-13(16)14(17)10-15-9-12-6-4-3-5-7-12/h11-17H,3-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol?
(2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol has a molecular weight of 243.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(cyclohexylmethylamino)-5-methylhexane-2,3-diol is sourced from PubChem (CID 22865290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).