(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium

C17H28NO2+ — CID 11920159

IUPAC(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium
SMILESCOc1ccc(C[NH2+][C@@H]2CCC[C@@H](C)[C@H]2C)cc1OC
InChIInChI=1S/C17H27NO2/c1-12-6-5-7-15(13(12)2)18-11-14-8-9-16(19-3)17(10-14)20-4/h8-10,12-13,15,18H,5-7,11H2,1-4H3/p+1/t12-,13-,15-/m1/s1
InChIKeyKITLMAVPVCPDCI-UMVBOHGHSA-O
MW278.42 g/mol
LogP2.59
Rot. Bonds5

About (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium

(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium (PubChem CID 11920159) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium
PubChem CID11920159
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium
SMILESCOc1ccc(C[NH2+][C@@H]2CCC[C@@H](C)[C@H]2C)cc1OC
InChIInChI=1S/C17H27NO2/c1-12-6-5-7-15(13(12)2)18-11-14-8-9-16(19-3)17(10-14)20-4/h8-10,12-13,15,18H,5-7,11H2,1-4H3/p+1/t12-,13-,15-/m1/s1
InChIKeyKITLMAVPVCPDCI-UMVBOHGHSA-O
XLogP2.59
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium with MolForge

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Related Compounds

(4-methoxy-3-methylphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7071650
(4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium
CID 7071651
(3-chloro-4-methoxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 2237741
4-[2-bromo-2-(2-methylcyclopentyl)ethyl]-1,2-dimethoxybenzene
CID 107183641
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7998819
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 65046529
2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium
CID 7377931
[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium
CID 6594061
[(1S,2S,3R)-2,3-dimethylcyclohexyl]-[(3-methylthiophen-2-yl)methyl]azanium
CID 11923129
9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane
CID 14172418
(3-bromo-4-methoxyphenyl)methyl-cyclopentylazanium
CID 4743348
(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 2236096

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium?
The IUPAC name of (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium (CID 11920159) is (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium is COc1ccc(C[NH2+][C@@H]2CCC[C@@H](C)[C@H]2C)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium?
The InChIKey is KITLMAVPVCPDCI-UMVBOHGHSA-O. The full InChI is InChI=1S/C17H27NO2/c1-12-6-5-7-15(13(12)2)18-11-14-8-9-16(19-3)17(10-14)20-4/h8-10,12-13,15,18H,5-7,11H2,1-4H3/p+1/t12-,13-,15-/m1/s1.
What are the key properties of (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium?
(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium has a molecular weight of 278.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium is sourced from PubChem (CID 11920159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).