N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

C26H29N — CID 70936264

IUPACN,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C26H29N/c1-18(2)20-7-12-24(13-8-20)27(25-14-9-21(10-15-25)19(3)4)26-16-11-22-5-6-23(22)17-26/h7-19H,5-6H2,1-4H3
InChIKeyOHEHAYTXMVHKCK-UHFFFAOYSA-N
MW355.53 g/mol
LogP7.50
Rot. Bonds5

About N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (PubChem CID 70936264) has the molecular formula C26H29N and a molecular weight of 355.53 g/mol. Its IUPAC name is N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.

Molecular Properties

Compound NameN,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
PubChem CID70936264
Molecular FormulaC26H29N
Molecular Weight355.53 g/mol
Exact Mass355.23
IUPAC NameN,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESCC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c(c2)CC3)cc1
InChIInChI=1S/C26H29N/c1-18(2)20-7-12-24(13-8-20)27(25-14-9-21(10-15-25)19(3)4)26-16-11-22-5-6-23(22)17-26/h7-19H,5-6H2,1-4H3
InChIKeyOHEHAYTXMVHKCK-UHFFFAOYSA-N
XLogP7.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The IUPAC name of N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (CID 70936264) is N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.
What is the SMILES notation for N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The canonical SMILES for N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c(c2)CC3)cc1.
What is the InChIKey of N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The InChIKey is OHEHAYTXMVHKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N/c1-18(2)20-7-12-24(13-8-20)27(25-14-9-21(10-15-25)19(3)4)26-16-11-22-5-6-23(22)17-26/h7-19H,5-6H2,1-4H3.
What are the key properties of N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine has a molecular weight of 355.53 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-propan-2-ylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is sourced from PubChem (CID 70936264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).