3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene

C24H31N3 — CID 143613622

IUPAC3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
SMILESCc1cc(N)c(C)c(C(C)(C)C2=CCCC=C2)c1C.c1ccc2[nH][nH]c2c1
InChIInChI=1S/C18H25N.C6H6N2/c1-12-11-16(19)14(3)17(13(12)2)18(4,5)15-9-7-6-8-10-15;1-2-4-6-5(3-1)7-8-6/h7,9-11H,6,8,19H2,1-5H3;1-4,7-8H
InChIKeyYUDBSUNLLFAHSO-UHFFFAOYSA-N
MW361.53 g/mol
LogP6.24
Rot. Bonds2

About 3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene

3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 143613622) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID143613622
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
SMILESCc1cc(N)c(C)c(C(C)(C)C2=CCCC=C2)c1C.c1ccc2[nH][nH]c2c1
InChIInChI=1S/C18H25N.C6H6N2/c1-12-11-16(19)14(3)17(13(12)2)18(4,5)15-9-7-6-8-10-15;1-2-4-6-5(3-1)7-8-6/h7,9-11H,6,8,19H2,1-5H3;1-4,7-8H
InChIKeyYUDBSUNLLFAHSO-UHFFFAOYSA-N
XLogP6.24
TPSA57.60 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene (CID 143613622) is 3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene is Cc1cc(N)c(C)c(C(C)(C)C2=CCCC=C2)c1C.c1ccc2[nH][nH]c2c1.
What is the InChIKey of 3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is YUDBSUNLLFAHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N.C6H6N2/c1-12-11-16(19)14(3)17(13(12)2)18(4,5)15-9-7-6-8-10-15;1-2-4-6-5(3-1)7-8-6/h7,9-11H,6,8,19H2,1-5H3;1-4,7-8H.
What are the key properties of 3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene?
3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 361.53 g/mol, XLogP of 6.24, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexa-1,5-dien-1-ylpropan-2-yl)-2,4,5-trimethylaniline;7,8-diazabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 143613622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).