1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine

C27H28ClN — CID 129163477

IUPAC1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine
SMILESCCc1c(C)cc2ccc(C#CC3(N)CCCCC3)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN/c1-3-24-19(2)17-22-8-7-20(13-16-27(29)14-5-4-6-15-27)18-25(22)26(24)21-9-11-23(28)12-10-21/h7-12,17-18H,3-6,14-15,29H2,1-2H3
InChIKeyJAOOHMSANMITGF-UHFFFAOYSA-N
MW401.98 g/mol
LogP7.04
Rot. Bonds2

About 1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine

1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine (PubChem CID 129163477) has the molecular formula C27H28ClN and a molecular weight of 401.98 g/mol. Its IUPAC name is 1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine
PubChem CID129163477
Molecular FormulaC27H28ClN
Molecular Weight401.98 g/mol
Exact Mass401.19
IUPAC Name1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine
SMILESCCc1c(C)cc2ccc(C#CC3(N)CCCCC3)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H28ClN/c1-3-24-19(2)17-22-8-7-20(13-16-27(29)14-5-4-6-15-27)18-25(22)26(24)21-9-11-23(28)12-10-21/h7-12,17-18H,3-6,14-15,29H2,1-2H3
InChIKeyJAOOHMSANMITGF-UHFFFAOYSA-N
XLogP7.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 57.04
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-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine?
The IUPAC name of 1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine (CID 129163477) is 1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine.
What is the SMILES notation for 1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine?
The canonical SMILES for 1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine is CCc1c(C)cc2ccc(C#CC3(N)CCCCC3)cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine?
The InChIKey is JAOOHMSANMITGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN/c1-3-24-19(2)17-22-8-7-20(13-16-27(29)14-5-4-6-15-27)18-25(22)26(24)21-9-11-23(28)12-10-21/h7-12,17-18H,3-6,14-15,29H2,1-2H3.
What are the key properties of 1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine?
1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine has a molecular weight of 401.98 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[8-(4-chlorophenyl)-7-ethyl-6-methylnaphthalen-2-yl]ethynyl]cyclohexan-1-amine is sourced from PubChem (CID 129163477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).