N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine

C31H45N — CID 129049584

IUPACN-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine
SMILESC=C(/C(C)=C(\C)CCc1cc(C)c(CC)cc1C)c1cccc(CCCCNCC)c1C
InChIInChI=1S/C31H45N/c1-9-28-20-24(5)30(21-23(28)4)18-17-22(3)25(6)26(7)31-16-13-15-29(27(31)8)14-11-12-19-32-10-2/h13,15-16,20-21,32H,7,9-12,14,17-19H2,1-6,8H3/b25-22+
InChIKeyVBJPYRRPELJJOJ-YYDJUVGSSA-N
MW431.71 g/mol
LogP8.09
Rot. Bonds12

About N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine

N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine (PubChem CID 129049584) has the molecular formula C31H45N and a molecular weight of 431.71 g/mol. Its IUPAC name is N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine
PubChem CID129049584
Molecular FormulaC31H45N
Molecular Weight431.71 g/mol
Exact Mass431.36
IUPAC NameN-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine
SMILESC=C(/C(C)=C(\C)CCc1cc(C)c(CC)cc1C)c1cccc(CCCCNCC)c1C
InChIInChI=1S/C31H45N/c1-9-28-20-24(5)30(21-23(28)4)18-17-22(3)25(6)26(7)31-16-13-15-29(27(31)8)14-11-12-19-32-10-2/h13,15-16,20-21,32H,7,9-12,14,17-19H2,1-6,8H3/b25-22+
InChIKeyVBJPYRRPELJJOJ-YYDJUVGSSA-N
XLogP8.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine?
The IUPAC name of N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine (CID 129049584) is N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine.
What is the SMILES notation for N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine?
The canonical SMILES for N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine is C=C(/C(C)=C(\C)CCc1cc(C)c(CC)cc1C)c1cccc(CCCCNCC)c1C.
What is the InChIKey of N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine?
The InChIKey is VBJPYRRPELJJOJ-YYDJUVGSSA-N. The full InChI is InChI=1S/C31H45N/c1-9-28-20-24(5)30(21-23(28)4)18-17-22(3)25(6)26(7)31-16-13-15-29(27(31)8)14-11-12-19-32-10-2/h13,15-16,20-21,32H,7,9-12,14,17-19H2,1-6,8H3/b25-22+.
What are the key properties of N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine?
N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine has a molecular weight of 431.71 g/mol, XLogP of 8.09, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-[(3E)-6-(4-ethyl-2,5-dimethylphenyl)-3,4-dimethylhexa-1,3-dien-2-yl]-2-methylphenyl]butan-1-amine is sourced from PubChem (CID 129049584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).