trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride

C16H26ClNO3 — CID 68603153

IUPACtrans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@H]2N)cc1OC.Cl
InChIInChI=1S/C16H25NO3.ClH/c1-18-15-8-7-12(11-16(15)19-2)9-10-20-14-6-4-3-5-13(14)17;/h7-8,11,13-14H,3-6,9-10,17H2,1-2H3;1H/t13-,14-;/m1./s1
InChIKeyQHRSBVBLIQEKQV-DTPOWOMPSA-N
MW315.84 g/mol
LogP2.95
Rot. Bonds6

About trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride

trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride (PubChem CID 68603153) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride
PubChem CID68603153
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Nametrans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride
SMILESCOc1ccc(CCO[C@@H]2CCCC[C@H]2N)cc1OC.Cl
InChIInChI=1S/C16H25NO3.ClH/c1-18-15-8-7-12(11-16(15)19-2)9-10-20-14-6-4-3-5-13(14)17;/h7-8,11,13-14H,3-6,9-10,17H2,1-2H3;1H/t13-,14-;/m1./s1
InChIKeyQHRSBVBLIQEKQV-DTPOWOMPSA-N
XLogP2.95
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxamide
CID 126658675
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
CID 126658672
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]piperazine
CID 16737718
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
2-(4-ethyl-2-methoxyphenoxy)cyclohexan-1-amine
CID 107664389
benzyl (2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylate
CID 126658684
cis-(1S,2R)-2-[2-(3-methoxy-4-methylphenyl)ethoxy]cyclohexan-1-ol
CID 71159032
(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-2,5-dihydropyrrol-3-ol
CID 143139701

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride?
The IUPAC name of trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride (CID 68603153) is trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride.
What is the SMILES notation for trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride?
The canonical SMILES for trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride is COc1ccc(CCO[C@@H]2CCCC[C@H]2N)cc1OC.Cl.
What is the InChIKey of trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride?
The InChIKey is QHRSBVBLIQEKQV-DTPOWOMPSA-N. The full InChI is InChI=1S/C16H25NO3.ClH/c1-18-15-8-7-12(11-16(15)19-2)9-10-20-14-6-4-3-5-13(14)17;/h7-8,11,13-14H,3-6,9-10,17H2,1-2H3;1H/t13-,14-;/m1./s1.
What are the key properties of trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride?
trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride has a molecular weight of 315.84 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 68603153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).