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

C14H31Cl2NO2 — CID 18643833

IUPAC(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1.Cl.Cl
InChIInChI=1S/C14H29NO2.2ClH/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;2*1H/t12-,13-,14+;;/m0../s1
InChIKeyRZTJUTCYSGNQSD-HTTVLNLHSA-N
MW316.31 g/mol
LogP2.90
Rot. Bonds6

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

(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride (PubChem CID 18643833) has the molecular formula C14H31Cl2NO2 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride.

Molecular Properties

Compound Name(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride
PubChem CID18643833
Molecular FormulaC14H31Cl2NO2
Molecular Weight316.31 g/mol
Exact Mass315.17
IUPAC Name(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1.Cl.Cl
InChIInChI=1S/C14H29NO2.2ClH/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;2*1H/t12-,13-,14+;;/m0../s1
InChIKeyRZTJUTCYSGNQSD-HTTVLNLHSA-N
XLogP2.90
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;hydrochloride
CID 18643834
(2R,3S,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
CID 102069608
(2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol
CID 15042536
(2S,4R)-2,4-diamino-1,5-dicyclohexylpentan-3-ol
CID 10636664
(3R,4S)-4-amino-5-cyclohexylpentane-1,2,3-triol
CID 57086179
2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol
CID 22154938
(2S)-2-amino-1-cyclohexylheptane-3,4,5-triol
CID 67724480
(2S,3S,5R)-2-amino-1-cyclohexyl-6-methylheptane-3,5-diol
CID 10681709
(2R)-1-cyclohexyl-3-methylbutan-2-amine
CID 118964474
(4R,5S)-5-amino-6-cyclohexylhexane-1,2,3,4-tetrol
CID 54442310
N-[(2S,3R,4S)-4-amino-5-cyclohexyl-2,3-dihydroxypentyl]-4-methylpentanamide
CID 14478731
(2S,3R)-4-amino-1-azido-5-cyclohexylpentane-2,3-diol
CID 58964071

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride?
The IUPAC name of (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride (CID 18643833) is (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride.
What is the SMILES notation for (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride?
The canonical SMILES for (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride is CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1.Cl.Cl.
What is the InChIKey of (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride?
The InChIKey is RZTJUTCYSGNQSD-HTTVLNLHSA-N. The full InChI is InChI=1S/C14H29NO2.2ClH/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;2*1H/t12-,13-,14+;;/m0../s1.
What are the key properties of (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride?
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride has a molecular weight of 316.31 g/mol, XLogP of 2.90, 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;dihydrochloride is sourced from PubChem (CID 18643833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).