(3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium

C19H31N — CID 172866001

IUPAC(3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium
SMILES[CH2-]C1(C)CC([NH+](C)CCc2ccccc2)CC(C)(C)C1
InChIInChI=1S/C19H30N/c1-18(2)13-17(14-19(3,4)15-18)20(5)12-11-16-9-7-6-8-10-16/h6-10,17H,1,11-15H2,2-5H3/q-1/p+1
InChIKeyZZRLAFAOIXZXKC-UHFFFAOYSA-O
MW273.46 g/mol
LogP3.16
Rot. Bonds4

About (3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium

(3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium (PubChem CID 172866001) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is (3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name(3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium
PubChem CID172866001
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name(3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium
SMILES[CH2-]C1(C)CC([NH+](C)CCc2ccccc2)CC(C)(C)C1
InChIInChI=1S/C19H30N/c1-18(2)13-17(14-19(3,4)15-18)20(5)12-11-16-9-7-6-8-10-16/h6-10,17H,1,11-15H2,2-5H3/q-1/p+1
InChIKeyZZRLAFAOIXZXKC-UHFFFAOYSA-O
XLogP3.16
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

methanidyl-methyl-(2-phenylethyl)azanium;molecular hydrogen
CID 161416091
dimethyl(2-phenylethyl)azanium iodide
CID 172779619
benzyl-[(4S)-2,2-dimethyloxan-4-yl]-(2-phenylethyl)azanium
CID 1389651
[(1R,2R)-2-methyl-2-(2-phenylethyl)cyclopropyl]methanol
CID 10535692
dimethyl(9-phenylnonyl)azanium dichloride
CID 87468123
dimethyl(14-phenyltetradecyl)azanium chloride
CID 70621589
ethyl-methyl-(13-phenyltridecyl)azanium chloride
CID 158524301
dimethyl(15-phenylpentadecyl)azanium;chloride;dihydrate
CID 70271665
dimethyl(19-phenylnonadecyl)azanium;chloride;hydrate
CID 70269048
3,5-dimethyl-N-(2-phenylethyl)adamantan-1-amine
CID 17157081
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358
2-(1-methylcyclopropyl)ethylbenzene
CID 18548209

Frequently Asked Questions

What is the IUPAC name of (3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium?
The IUPAC name of (3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium (CID 172866001) is (3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium.
What is the SMILES notation for (3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium?
The canonical SMILES for (3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium is [CH2-]C1(C)CC([NH+](C)CCc2ccccc2)CC(C)(C)C1.
What is the InChIKey of (3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium?
The InChIKey is ZZRLAFAOIXZXKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N/c1-18(2)13-17(14-19(3,4)15-18)20(5)12-11-16-9-7-6-8-10-16/h6-10,17H,1,11-15H2,2-5H3/q-1/p+1.
What are the key properties of (3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium?
(3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium has a molecular weight of 273.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methanidyl-3,5,5-trimethylcyclohexyl)-methyl-(2-phenylethyl)azanium is sourced from PubChem (CID 172866001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).