1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine

C17H23N — CID 174403784

IUPAC1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine
SMILESC#CC1(N)CCCC(c2ccc(C)c(C)c2C)C1
InChIInChI=1S/C17H23N/c1-5-17(18)10-6-7-15(11-17)16-9-8-12(2)13(3)14(16)4/h1,8-9,15H,6-7,10-11,18H2,2-4H3
InChIKeyOGNCBMOPFBCWGC-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.60
Rot. Bonds1

About 1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine

1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine (PubChem CID 174403784) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine
PubChem CID174403784
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine
SMILESC#CC1(N)CCCC(c2ccc(C)c(C)c2C)C1
InChIInChI=1S/C17H23N/c1-5-17(18)10-6-7-15(11-17)16-9-8-12(2)13(3)14(16)4/h1,8-9,15H,6-7,10-11,18H2,2-4H3
InChIKeyOGNCBMOPFBCWGC-UHFFFAOYSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine?
The IUPAC name of 1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine (CID 174403784) is 1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine.
What is the SMILES notation for 1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine?
The canonical SMILES for 1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine is C#CC1(N)CCCC(c2ccc(C)c(C)c2C)C1.
What is the InChIKey of 1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine?
The InChIKey is OGNCBMOPFBCWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-5-17(18)10-6-7-15(11-17)16-9-8-12(2)13(3)14(16)4/h1,8-9,15H,6-7,10-11,18H2,2-4H3.
What are the key properties of 1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine?
1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine has a molecular weight of 241.38 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine is sourced from PubChem (CID 174403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).