[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium

C20H34NO+ — CID 6594061

IUPAC[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium
SMILESCc1ccc(OCCCC[NH2+][C@H]2CCC[C@H](C)[C@@H]2C)c(C)c1
InChIInChI=1S/C20H33NO/c1-15-10-11-20(17(3)14-15)22-13-6-5-12-21-19-9-7-8-16(2)18(19)4/h10-11,14,16,18-19,21H,5-9,12-13H2,1-4H3/p+1/t16-,18-,19-/m0/s1
InChIKeyJFVXGMCWCRFNIA-WDSOQIARSA-O
MW304.50 g/mol
LogP3.85
Rot. Bonds7

About [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium

[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium (PubChem CID 6594061) has the molecular formula C20H34NO+ and a molecular weight of 304.50 g/mol. Its IUPAC name is [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium.

Molecular Properties

Compound Name[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium
PubChem CID6594061
Molecular FormulaC20H34NO+
Molecular Weight304.50 g/mol
Exact Mass304.26
IUPAC Name[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium
SMILESCc1ccc(OCCCC[NH2+][C@H]2CCC[C@H](C)[C@@H]2C)c(C)c1
InChIInChI=1S/C20H33NO/c1-15-10-11-20(17(3)14-15)22-13-6-5-12-21-19-9-7-8-16(2)18(19)4/h10-11,14,16,18-19,21H,5-9,12-13H2,1-4H3/p+1/t16-,18-,19-/m0/s1
InChIKeyJFVXGMCWCRFNIA-WDSOQIARSA-O
XLogP3.85
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3R)-N-[2-(2,4-dimethylphenoxy)ethyl]-2,3-dimethylcyclohexan-1-amine
CID 11905311
(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
2,4-dimethyl-1-pent-4-enoxybenzene
CID 64763519
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 11917022
1-(aminomethyl)-2-[2-(2,4-dimethylphenoxy)ethyl]cyclopentan-1-ol
CID 79586548
4-(2,4-dimethylphenoxy)-N,N-diethylbutan-1-amine
CID 2057942
4-(2,4-dimethylphenoxy)-N-ethylbutan-1-amine
CID 62452410
1-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]-2,4-dimethylbenzene
CID 142961182
1-[2-(3-methoxypropoxy)ethoxy]-2,4-dimethylbenzene
CID 103184397
(4-methoxy-3-methylphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7071650

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium?
The IUPAC name of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium (CID 6594061) is [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium.
What is the SMILES notation for [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium?
The canonical SMILES for [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium is Cc1ccc(OCCCC[NH2+][C@H]2CCC[C@H](C)[C@@H]2C)c(C)c1.
What is the InChIKey of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium?
The InChIKey is JFVXGMCWCRFNIA-WDSOQIARSA-O. The full InChI is InChI=1S/C20H33NO/c1-15-10-11-20(17(3)14-15)22-13-6-5-12-21-19-9-7-8-16(2)18(19)4/h10-11,14,16,18-19,21H,5-9,12-13H2,1-4H3/p+1/t16-,18-,19-/m0/s1.
What are the key properties of [(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium?
[(1S,2S,3S)-2,3-dimethylcyclohexyl]-[4-(2,4-dimethylphenoxy)butyl]azanium has a molecular weight of 304.50 g/mol, XLogP of 3.85, 7 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]-[4-(2,4-dimethylphenoxy)butyl]azanium is sourced from PubChem (CID 6594061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).