[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium

C17H28NO2+ — CID 7454705

IUPAC[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium
SMILESCOc1ccc(OCC[NH2+][C@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C17H27NO2/c1-13-5-4-6-17(14(13)2)18-11-12-20-16-9-7-15(19-3)8-10-16/h7-10,13-14,17-18H,4-6,11-12H2,1-3H3/p+1/t13-,14-,17-/m0/s1
InChIKeyMPRONTYUTNVFNX-ZQIUZPCESA-O
MW278.42 g/mol
LogP2.46
Rot. Bonds6

About [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium

[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium (PubChem CID 7454705) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium.

Molecular Properties

Compound Name[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium
PubChem CID7454705
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium
SMILESCOc1ccc(OCC[NH2+][C@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C17H27NO2/c1-13-5-4-6-17(14(13)2)18-11-12-20-16-9-7-15(19-3)8-10-16/h7-10,13-14,17-18H,4-6,11-12H2,1-3H3/p+1/t13-,14-,17-/m0/s1
InChIKeyMPRONTYUTNVFNX-ZQIUZPCESA-O
XLogP2.46
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium?
The IUPAC name of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium (CID 7454705) is [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium.
What is the SMILES notation for [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium?
The canonical SMILES for [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium is COc1ccc(OCC[NH2+][C@H]2CCC[C@H](C)[C@@H]2C)cc1.
What is the InChIKey of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium?
The InChIKey is MPRONTYUTNVFNX-ZQIUZPCESA-O. The full InChI is InChI=1S/C17H27NO2/c1-13-5-4-6-17(14(13)2)18-11-12-20-16-9-7-15(19-3)8-10-16/h7-10,13-14,17-18H,4-6,11-12H2,1-3H3/p+1/t13-,14-,17-/m0/s1.
What are the key properties of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium?
[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium has a molecular weight of 278.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[2-(4-methoxyphenoxy)ethyl]azanium is sourced from PubChem (CID 7454705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).