aniline;1-benzyl-4-methylbenzene;1,4-xylene

C28H31N — CID 158888282

IUPACaniline;1-benzyl-4-methylbenzene;1,4-xylene
SMILESCc1ccc(C)cc1.Cc1ccc(Cc2ccccc2)cc1.Nc1ccccc1
InChIInChI=1S/C14H14.C8H10.C6H7N/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13;1-7-3-5-8(2)6-4-7;7-6-4-2-1-3-5-6/h2-10H,11H2,1H3;3-6H,1-2H3;1-5H,7H2
InChIKeyJDXADNGGWYHHAH-UHFFFAOYSA-N
MW381.56 g/mol
LogP7.16
Rot. Bonds2

About aniline;1-benzyl-4-methylbenzene;1,4-xylene

aniline;1-benzyl-4-methylbenzene;1,4-xylene (PubChem CID 158888282) has the molecular formula C28H31N and a molecular weight of 381.56 g/mol. Its IUPAC name is aniline;1-benzyl-4-methylbenzene;1,4-xylene.

Molecular Properties

Compound Nameaniline;1-benzyl-4-methylbenzene;1,4-xylene
PubChem CID158888282
Molecular FormulaC28H31N
Molecular Weight381.56 g/mol
Exact Mass381.25
IUPAC Nameaniline;1-benzyl-4-methylbenzene;1,4-xylene
SMILESCc1ccc(C)cc1.Cc1ccc(Cc2ccccc2)cc1.Nc1ccccc1
InChIInChI=1S/C14H14.C8H10.C6H7N/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13;1-7-3-5-8(2)6-4-7;7-6-4-2-1-3-5-6/h2-10H,11H2,1H3;3-6H,1-2H3;1-5H,7H2
InChIKeyJDXADNGGWYHHAH-UHFFFAOYSA-N
XLogP7.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 57.16
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

1-benzyl-4-methylbenzene;toluene
CID 144690555
3-[[3-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 159164219
1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene
CID 161391373
4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 157414016
benzylbenzene;propane;toluene
CID 90753545
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
1,4-bis(4-benzylphenyl)benzene
CID 58251041
benzylbenzene;ethane;methanamine
CID 54117827
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
aniline;methylphosphane
CID 142605603

Frequently Asked Questions

What is the IUPAC name of aniline;1-benzyl-4-methylbenzene;1,4-xylene?
The IUPAC name of aniline;1-benzyl-4-methylbenzene;1,4-xylene (CID 158888282) is aniline;1-benzyl-4-methylbenzene;1,4-xylene.
What is the SMILES notation for aniline;1-benzyl-4-methylbenzene;1,4-xylene?
The canonical SMILES for aniline;1-benzyl-4-methylbenzene;1,4-xylene is Cc1ccc(C)cc1.Cc1ccc(Cc2ccccc2)cc1.Nc1ccccc1.
What is the InChIKey of aniline;1-benzyl-4-methylbenzene;1,4-xylene?
The InChIKey is JDXADNGGWYHHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C8H10.C6H7N/c1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13;1-7-3-5-8(2)6-4-7;7-6-4-2-1-3-5-6/h2-10H,11H2,1H3;3-6H,1-2H3;1-5H,7H2.
What are the key properties of aniline;1-benzyl-4-methylbenzene;1,4-xylene?
aniline;1-benzyl-4-methylbenzene;1,4-xylene has a molecular weight of 381.56 g/mol, XLogP of 7.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-benzyl-4-methylbenzene;1,4-xylene is sourced from PubChem (CID 158888282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).