(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol

C14H29NO2 — CID 5288373

IUPAC(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyKGYZGGUJJIVOQX-MELADBBJSA-N
MW243.39 g/mol
LogP2.05
Rot. Bonds6

About (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol

(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol (PubChem CID 5288373) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
PubChem CID5288373
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyKGYZGGUJJIVOQX-MELADBBJSA-N
XLogP2.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol (CID 5288373) is (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol is CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol?
The InChIKey is KGYZGGUJJIVOQX-MELADBBJSA-N. The full InChI is InChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1.
What are the key properties of (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol?
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol has a molecular weight of 243.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol is sourced from PubChem (CID 5288373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).