N,N-bis(4-tert-butylphenyl)-3-methylaniline

C27H33N — CID 139326638

IUPACN,N-bis(4-tert-butylphenyl)-3-methylaniline
SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H33N/c1-20-9-8-10-25(19-20)28(23-15-11-21(12-16-23)26(2,3)4)24-17-13-22(14-18-24)27(5,6)7/h8-19H,1-7H3
InChIKeyMVLQUJLDWITQPZ-UHFFFAOYSA-N
MW371.57 g/mol
LogP8.06
Rot. Bonds3

About N,N-bis(4-tert-butylphenyl)-3-methylaniline

N,N-bis(4-tert-butylphenyl)-3-methylaniline (PubChem CID 139326638) has the molecular formula C27H33N and a molecular weight of 371.57 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-3-methylaniline.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-3-methylaniline
PubChem CID139326638
Molecular FormulaC27H33N
Molecular Weight371.57 g/mol
Exact Mass371.26
IUPAC NameN,N-bis(4-tert-butylphenyl)-3-methylaniline
SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H33N/c1-20-9-8-10-25(19-20)28(23-15-11-21(12-16-23)26(2,3)4)24-17-13-22(14-18-24)27(5,6)7/h8-19H,1-7H3
InChIKeyMVLQUJLDWITQPZ-UHFFFAOYSA-N
XLogP8.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-tert-butylphenyl)-3-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline;ethane
CID 142315173
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)-3-methylaniline
CID 89067945
2-N',7-N'-bis(4-tert-butylphenyl)-2-N',7-N'-bis(3-methylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 153485901
5-N,12-N-bis(4-tert-butylphenyl)-5-N,12-N-bis(3-methylphenyl)-1,8-bis(trimethylsilyl)rubicene-5,12-diamine
CID 58879327
N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-methylaniline
CID 142315143
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
N,N-bis(4-tert-butylphenyl)-3-iodoaniline
CID 142315159
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
4-tert-butyl-N,N-diphenylaniline
CID 11312667
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-3-methylaniline?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-3-methylaniline (CID 139326638) is N,N-bis(4-tert-butylphenyl)-3-methylaniline.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-3-methylaniline?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-3-methylaniline is Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-3-methylaniline?
The InChIKey is MVLQUJLDWITQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N/c1-20-9-8-10-25(19-20)28(23-15-11-21(12-16-23)26(2,3)4)24-17-13-22(14-18-24)27(5,6)7/h8-19H,1-7H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-3-methylaniline?
N,N-bis(4-tert-butylphenyl)-3-methylaniline has a molecular weight of 371.57 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-3-methylaniline is sourced from PubChem (CID 139326638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).