3-tert-butylaniline;tert-butylbenzene

C20H29N — CID 158494400

IUPAC3-tert-butylaniline;tert-butylbenzene
SMILESCC(C)(C)c1cccc(N)c1.CC(C)(C)c1ccccc1
InChIInChI=1S/C10H15N.C10H14/c1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)9-7-5-4-6-8-9/h4-7H,11H2,1-3H3;4-8H,1-3H3
InChIKeyHJCDUYHSXVAVEE-UHFFFAOYSA-N
MW283.46 g/mol
LogP5.55
Rot. Bonds

About 3-tert-butylaniline;tert-butylbenzene

3-tert-butylaniline;tert-butylbenzene (PubChem CID 158494400) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is 3-tert-butylaniline;tert-butylbenzene.

Molecular Properties

Compound Name3-tert-butylaniline;tert-butylbenzene
PubChem CID158494400
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC Name3-tert-butylaniline;tert-butylbenzene
SMILESCC(C)(C)c1cccc(N)c1.CC(C)(C)c1ccccc1
InChIInChI=1S/C10H15N.C10H14/c1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)9-7-5-4-6-8-9/h4-7H,11H2,1-3H3;4-8H,1-3H3
InChIKeyHJCDUYHSXVAVEE-UHFFFAOYSA-N
XLogP5.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butylaniline;hydrobromide
CID 155928054
3-[(2R)-2-aminobutan-2-yl]aniline
CID 131128672
aniline;3-(trifluoromethyl)aniline
CID 160634583
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
CID 171375456
CID 171375456
(3-aminophenyl)methanetriamine
CID 175509279
3,5-bis(2-phenylpropan-2-yl)aniline
CID 142144538
3-aminophenol;3-tert-butylphenol;formaldehyde
CID 67925508
3-(1-fluoro-2-methylpropan-2-yl)aniline
CID 105433528
benzene;4-tert-butylaniline
CID 175140068
tert-butylbenzene;chloromethane;ethane
CID 91149652
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylaniline;tert-butylbenzene?
The IUPAC name of 3-tert-butylaniline;tert-butylbenzene (CID 158494400) is 3-tert-butylaniline;tert-butylbenzene.
What is the SMILES notation for 3-tert-butylaniline;tert-butylbenzene?
The canonical SMILES for 3-tert-butylaniline;tert-butylbenzene is CC(C)(C)c1cccc(N)c1.CC(C)(C)c1ccccc1.
What is the InChIKey of 3-tert-butylaniline;tert-butylbenzene?
The InChIKey is HJCDUYHSXVAVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C10H14/c1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)9-7-5-4-6-8-9/h4-7H,11H2,1-3H3;4-8H,1-3H3.
What are the key properties of 3-tert-butylaniline;tert-butylbenzene?
3-tert-butylaniline;tert-butylbenzene has a molecular weight of 283.46 g/mol, XLogP of 5.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylaniline;tert-butylbenzene is sourced from PubChem (CID 158494400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).