N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline

C20H27N — CID 162698540

IUPACN-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc(C(C)(C)C)cc2)C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C20H27N/c1-19(2,3)16-12-14-18(15-13-16)21(20(4,5)6)17-10-8-7-9-11-17/h7-15H,1-6H3/i7D,8D,9D,10D,11D
InChIKeyUYWAQUUECAMSGE-RAGZBHKVSA-N
MW286.47 g/mol
LogP5.92
Rot. Bonds2

About N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline

N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline (PubChem CID 162698540) has the molecular formula C20H27N and a molecular weight of 286.47 g/mol. Its IUPAC name is N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline.

Molecular Properties

Compound NameN-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline
PubChem CID162698540
Molecular FormulaC20H27N
Molecular Weight286.47 g/mol
Exact Mass286.25
IUPAC NameN-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline
SMILES[2H]c1c([2H])c([2H])c(N(c2ccc(C(C)(C)C)cc2)C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C20H27N/c1-19(2,3)16-12-14-18(15-13-16)21(20(4,5)6)17-10-8-7-9-11-17/h7-15H,1-6H3/i7D,8D,9D,10D,11D
InChIKeyUYWAQUUECAMSGE-RAGZBHKVSA-N
XLogP5.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.47
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,4-ditert-butyl-N-(4-tert-butylphenyl)aniline
CID 90222675
N,4-ditert-butyl-N-phenylaniline
CID 91172141
4-N-tert-butyl-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134426365
1-[(4-tert-butylphenyl)methyl]-2,3,4,5,6-pentadeuteriobenzene
CID 132540823
1-tert-butyl-3,5-dideuteriobenzene
CID 102070326
N-tert-butyl-N-(4-tert-butylphenyl)-3-methyl-4-(2-methylphenyl)aniline
CID 162698304
4-tert-butyl-N,N-bis(trimethyl-λ4-sulfanyl)aniline
CID 167209894
1,2,3,4,5-pentadeuterio-6-(2,5-ditert-butylphenyl)benzene
CID 166010763
N-[4-(4-tert-butylphenyl)phenyl]-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 162698416
tris(4-tert-butylphenyl)alumane
CID 159922072
N-(4-tert-butylphenyl)-N-methylsulfonylmethanesulfonamide
CID 59354795
1-tert-butyl-4-(3-deuteriophenyl)benzene
CID 157318473

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline?
The IUPAC name of N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline (CID 162698540) is N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline.
What is the SMILES notation for N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline?
The canonical SMILES for N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline is [2H]c1c([2H])c([2H])c(N(c2ccc(C(C)(C)C)cc2)C(C)(C)C)c([2H])c1[2H].
What is the InChIKey of N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline?
The InChIKey is UYWAQUUECAMSGE-RAGZBHKVSA-N. The full InChI is InChI=1S/C20H27N/c1-19(2,3)16-12-14-18(15-13-16)21(20(4,5)6)17-10-8-7-9-11-17/h7-15H,1-6H3/i7D,8D,9D,10D,11D.
What are the key properties of N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline?
N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline has a molecular weight of 286.47 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(4-tert-butylphenyl)-2,3,4,5,6-pentadeuterioaniline is sourced from PubChem (CID 162698540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).