2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline

C28H46N2 — CID 146332937

IUPAC2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline
SMILESCC(C)(C)C1=CC(NCC(C)(C)c2ccc(N)c(C(C)(C)C)c2)=CC(C(C)(C)C)C1
InChIInChI=1S/C28H46N2/c1-25(2,3)20-14-21(26(4,5)6)16-22(15-20)30-18-28(10,11)19-12-13-24(29)23(17-19)27(7,8)9/h12-13,15-17,20,30H,14,18,29H2,1-11H3
InChIKeyBHBBQTCWYIQPLE-UHFFFAOYSA-N
MW410.69 g/mol
LogP7.36
Rot. Bonds4

About 2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline

2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline (PubChem CID 146332937) has the molecular formula C28H46N2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline.

Molecular Properties

Compound Name2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline
PubChem CID146332937
Molecular FormulaC28H46N2
Molecular Weight410.69 g/mol
Exact Mass410.37
IUPAC Name2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline
SMILESCC(C)(C)C1=CC(NCC(C)(C)c2ccc(N)c(C(C)(C)C)c2)=CC(C(C)(C)C)C1
InChIInChI=1S/C28H46N2/c1-25(2,3)20-14-21(26(4,5)6)16-22(15-20)30-18-28(10,11)19-12-13-24(29)23(17-19)27(7,8)9/h12-13,15-17,20,30H,14,18,29H2,1-11H3
InChIKeyBHBBQTCWYIQPLE-UHFFFAOYSA-N
XLogP7.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline?
The IUPAC name of 2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline (CID 146332937) is 2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline.
What is the SMILES notation for 2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline?
The canonical SMILES for 2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline is CC(C)(C)C1=CC(NCC(C)(C)c2ccc(N)c(C(C)(C)C)c2)=CC(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline?
The InChIKey is BHBBQTCWYIQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2/c1-25(2,3)20-14-21(26(4,5)6)16-22(15-20)30-18-28(10,11)19-12-13-24(29)23(17-19)27(7,8)9/h12-13,15-17,20,30H,14,18,29H2,1-11H3.
What are the key properties of 2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline?
2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline has a molecular weight of 410.69 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-[(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)amino]-2-methylpropan-2-yl]aniline is sourced from PubChem (CID 146332937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).