ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine

C14H33NO3 — CID 167697427

IUPACethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine
SMILESCC.CC.COC1[C@H](C)C[C@H](N)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C10H21NO3.2C2H6/c1-6-5-7(11)9(13-3)10(14-4)8(6)12-2;2*1-2/h6-10H,5,11H2,1-4H3;2*1-2H3/t6-,7+,8?,9-,10-;;/m1../s1
InChIKeyXWGJTMDXVMXLHG-HNLJTAOBSA-N
MW263.42 g/mol
LogP2.45
Rot. Bonds3

About ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine

ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine (PubChem CID 167697427) has the molecular formula C14H33NO3 and a molecular weight of 263.42 g/mol. Its IUPAC name is ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine.

Molecular Properties

Compound Nameethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine
PubChem CID167697427
Molecular FormulaC14H33NO3
Molecular Weight263.42 g/mol
Exact Mass263.25
IUPAC Nameethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine
SMILESCC.CC.COC1[C@H](C)C[C@H](N)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C10H21NO3.2C2H6/c1-6-5-7(11)9(13-3)10(14-4)8(6)12-2;2*1-2/h6-10H,5,11H2,1-4H3;2*1-2H3/t6-,7+,8?,9-,10-;;/m1../s1
InChIKeyXWGJTMDXVMXLHG-HNLJTAOBSA-N
XLogP2.45
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-methylcyclopropan-1-amine
CID 12953691
cis-(1S,2R)-2-methylcyclopropan-1-amine;hydrochloride
CID 146012745
4-methoxy-2-methylcyclohexan-1-amine
CID 147825198
1-ethyl-3-methoxy-2,4-dimethylcyclopentane
CID 123552020
(1S,2R,3S,4S,5R)-2,5-diamino-4-methoxycyclohexane-1,3-diol
CID 138571231
2-amino-5-(hydroxymethyl)-6-methoxy-3-methylcyclohexan-1-ol
CID 58607711
3,4-dimethylcyclopentane-1,2-diamine
CID 20514197
trans-(1S,2S)-1-methoxy-2-methylcyclopropane
CID 176834458
copper bis(2,4,6-trimethoxycyclohexane-1,3,5-triamine)
CID 6397776
(3R,4S,5R)-4-methoxy-5-methylpyrrolidin-3-amine
CID 175818175
(1S,2S,4R,5R)-4-methoxy-5-methylcyclohexane-1,2,3-triol
CID 88986232
N-[(1R,3S,4R,5S)-5-amino-2,3,4-trimethoxycyclohexyl]-3-fluoro-2-hydroxypentanamide;ethane
CID 167622244

Frequently Asked Questions

What is the IUPAC name of ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine?
The IUPAC name of ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine (CID 167697427) is ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine.
What is the SMILES notation for ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine?
The canonical SMILES for ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine is CC.CC.COC1[C@H](C)C[C@H](N)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine?
The InChIKey is XWGJTMDXVMXLHG-HNLJTAOBSA-N. The full InChI is InChI=1S/C10H21NO3.2C2H6/c1-6-5-7(11)9(13-3)10(14-4)8(6)12-2;2*1-2/h6-10H,5,11H2,1-4H3;2*1-2H3/t6-,7+,8?,9-,10-;;/m1../s1.
What are the key properties of ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine?
ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine has a molecular weight of 263.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S,2R,3R,5R)-2,3,4-trimethoxy-5-methylcyclohexan-1-amine is sourced from PubChem (CID 167697427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).