[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium

C16H26NO+ — CID 8004670

IUPAC[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium
SMILESCOc1ccccc1C[NH2+][C@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C16H25NO/c1-12-7-6-9-15(13(12)2)17-11-14-8-4-5-10-16(14)18-3/h4-5,8,10,12-13,15,17H,6-7,9,11H2,1-3H3/p+1/t12-,13-,15-/m0/s1
InChIKeyAWGXUBZXRCQJNY-YDHLFZDLSA-O
MW248.39 g/mol
LogP2.58
Rot. Bonds4

About [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium

[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium (PubChem CID 8004670) has the molecular formula C16H26NO+ and a molecular weight of 248.39 g/mol. Its IUPAC name is [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium
PubChem CID8004670
Molecular FormulaC16H26NO+
Molecular Weight248.39 g/mol
Exact Mass248.20
IUPAC Name[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium
SMILESCOc1ccccc1C[NH2+][C@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C16H25NO/c1-12-7-6-9-15(13(12)2)17-11-14-8-4-5-10-16(14)18-3/h4-5,8,10,12-13,15,17H,6-7,9,11H2,1-3H3/p+1/t12-,13-,15-/m0/s1
InChIKeyAWGXUBZXRCQJNY-YDHLFZDLSA-O
XLogP2.58
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920159
(4-methoxynaphthalen-1-yl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 6944223
[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium
CID 7454705
[(1R,2S)-2-methoxycyclohexyl]-[2-(2-methoxyphenyl)ethyl]azanium
CID 6940711
[(1S,2S,3R)-2,3-dimethylcyclohexyl]-[(3-methylthiophen-2-yl)methyl]azanium
CID 11923129
1-[(2-methoxyphenyl)methyl]-2-methylcyclopentan-1-ol
CID 65050430
N-[1-(2-methoxyphenyl)propan-2-yl]-4-methylcycloheptan-1-amine
CID 65079928
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809
(4-methoxy-3-methylphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7071650
[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[2-(2-methoxyphenyl)ethyl]azanium
CID 11904269
(4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium
CID 7071651
2-[(2-methoxyphenyl)methylamino]cyclopentan-1-ol
CID 60713485

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium?
The IUPAC name of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium (CID 8004670) is [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium?
The canonical SMILES for [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium is COc1ccccc1C[NH2+][C@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium?
The InChIKey is AWGXUBZXRCQJNY-YDHLFZDLSA-O. The full InChI is InChI=1S/C16H25NO/c1-12-7-6-9-15(13(12)2)17-11-14-8-4-5-10-16(14)18-3/h4-5,8,10,12-13,15,17H,6-7,9,11H2,1-3H3/p+1/t12-,13-,15-/m0/s1.
What are the key properties of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium?
[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium has a molecular weight of 248.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[(2-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 8004670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).