1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine

C19H24ClN — CID 82777645

IUPAC1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine
SMILESCc1c(C)c(C)c(-c2ccc(C(C)N)c(Cl)c2)c(C)c1C
InChIInChI=1S/C19H24ClN/c1-10-11(2)13(4)19(14(5)12(10)3)16-7-8-17(15(6)21)18(20)9-16/h7-9,15H,21H2,1-6H3
InChIKeyURTOREXZMSIVTQ-UHFFFAOYSA-N
MW301.86 g/mol
LogP5.57
Rot. Bonds2

About 1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine

1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine (PubChem CID 82777645) has the molecular formula C19H24ClN and a molecular weight of 301.86 g/mol. Its IUPAC name is 1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine
PubChem CID82777645
Molecular FormulaC19H24ClN
Molecular Weight301.86 g/mol
Exact Mass301.16
IUPAC Name1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine
SMILESCc1c(C)c(C)c(-c2ccc(C(C)N)c(Cl)c2)c(C)c1C
InChIInChI=1S/C19H24ClN/c1-10-11(2)13(4)19(14(5)12(10)3)16-7-8-17(15(6)21)18(20)9-16/h7-9,15H,21H2,1-6H3
InChIKeyURTOREXZMSIVTQ-UHFFFAOYSA-N
XLogP5.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.86
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine?
The IUPAC name of 1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine (CID 82777645) is 1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine.
What is the SMILES notation for 1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine?
The canonical SMILES for 1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine is Cc1c(C)c(C)c(-c2ccc(C(C)N)c(Cl)c2)c(C)c1C.
What is the InChIKey of 1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine?
The InChIKey is URTOREXZMSIVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN/c1-10-11(2)13(4)19(14(5)12(10)3)16-7-8-17(15(6)21)18(20)9-16/h7-9,15H,21H2,1-6H3.
What are the key properties of 1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine?
1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine has a molecular weight of 301.86 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2,3,4,5,6-pentamethylphenyl)phenyl]ethanamine is sourced from PubChem (CID 82777645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).