4-[(4-tert-butylphenyl)methyl]aniline

C17H21N — CID 12587648

IUPAC4-[(4-tert-butylphenyl)methyl]aniline
SMILESCC(C)(C)c1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C17H21N/c1-17(2,3)15-8-4-13(5-9-15)12-14-6-10-16(18)11-7-14/h4-11H,12,18H2,1-3H3
InChIKeyKTBMVDKYRKAVQY-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.16
Rot. Bonds2

About 4-[(4-tert-butylphenyl)methyl]aniline

4-[(4-tert-butylphenyl)methyl]aniline (PubChem CID 12587648) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl]aniline
PubChem CID12587648
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name4-[(4-tert-butylphenyl)methyl]aniline
SMILESCC(C)(C)c1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C17H21N/c1-17(2,3)15-8-4-13(5-9-15)12-14-6-10-16(18)11-7-14/h4-11H,12,18H2,1-3H3
InChIKeyKTBMVDKYRKAVQY-UHFFFAOYSA-N
XLogP4.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]pentan-2-yl]phenyl]methyl]aniline
CID 22315966
benzene;4-tert-butylaniline
CID 175140068
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]hexan-2-yl]phenyl]methyl]aniline
CID 22316027
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]heptan-2-yl]phenyl]methyl]aniline
CID 22316079
4-[(4-ethylphenyl)methyl]aniline
CID 39242922
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]decan-2-yl]phenyl]methyl]aniline
CID 22315979

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl]aniline?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl]aniline (CID 12587648) is 4-[(4-tert-butylphenyl)methyl]aniline.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl]aniline?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl]aniline is CC(C)(C)c1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl]aniline?
The InChIKey is KTBMVDKYRKAVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c1-17(2,3)15-8-4-13(5-9-15)12-14-6-10-16(18)11-7-14/h4-11H,12,18H2,1-3H3.
What are the key properties of 4-[(4-tert-butylphenyl)methyl]aniline?
4-[(4-tert-butylphenyl)methyl]aniline has a molecular weight of 239.36 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl]aniline is sourced from PubChem (CID 12587648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).