ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline

C30H36N2 — CID 159043395

IUPACethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline
SMILESCC(c1ccccc1)N(C)c1ccccc1.CCc1ccccc1.CNc1ccccc1
InChIInChI=1S/C15H17N.C8H10.C7H9N/c1-13(14-9-5-3-6-10-14)16(2)15-11-7-4-8-12-15;1-2-8-6-4-3-5-7-8;1-8-7-5-3-2-4-6-7/h3-13H,1-2H3;3-7H,2H2,1H3;2-6,8H,1H3
InChIKeyJWIXRSNBOOPBPJ-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.86
Rot. Bonds5

About ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline

ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline (PubChem CID 159043395) has the molecular formula C30H36N2 and a molecular weight of 424.63 g/mol. Its IUPAC name is ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline.

Molecular Properties

Compound Nameethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline
PubChem CID159043395
Molecular FormulaC30H36N2
Molecular Weight424.63 g/mol
Exact Mass424.29
IUPAC Nameethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline
SMILESCC(c1ccccc1)N(C)c1ccccc1.CCc1ccccc1.CNc1ccccc1
InChIInChI=1S/C15H17N.C8H10.C7H9N/c1-13(14-9-5-3-6-10-14)16(2)15-11-7-4-8-12-15;1-2-8-6-4-3-5-7-8;1-8-7-5-3-2-4-6-7/h3-13H,1-2H3;3-7H,2H2,1H3;2-6,8H,1H3
InChIKeyJWIXRSNBOOPBPJ-UHFFFAOYSA-N
XLogP7.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline?
The IUPAC name of ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline (CID 159043395) is ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline.
What is the SMILES notation for ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline?
The canonical SMILES for ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline is CC(c1ccccc1)N(C)c1ccccc1.CCc1ccccc1.CNc1ccccc1.
What is the InChIKey of ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline?
The InChIKey is JWIXRSNBOOPBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.C8H10.C7H9N/c1-13(14-9-5-3-6-10-14)16(2)15-11-7-4-8-12-15;1-2-8-6-4-3-5-7-8;1-8-7-5-3-2-4-6-7/h3-13H,1-2H3;3-7H,2H2,1H3;2-6,8H,1H3.
What are the key properties of ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline?
ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline has a molecular weight of 424.63 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;N-methylaniline;N-methyl-N-(1-phenylethyl)aniline is sourced from PubChem (CID 159043395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).