5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline

C35H47N — CID 155373196

IUPAC5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline
SMILESC=C(C)Nc1c(C)c(C(C)CC(C)(C)C)c(-c2ccc(CC)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C35H47N/c1-13-28-16-17-29(19-24(28)6)32-26(8)33(30-15-14-22(4)23(5)18-30)34(36-21(2)3)27(9)31(32)25(7)20-35(10,11)12/h14-19,25,36H,2,13,20H2,1,3-12H3
InChIKeyRYSHGCZJRHFHSA-UHFFFAOYSA-N
MW481.77 g/mol
LogP10.61
Rot. Bonds7

About 5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline

5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline (PubChem CID 155373196) has the molecular formula C35H47N and a molecular weight of 481.77 g/mol. Its IUPAC name is 5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline.

Molecular Properties

Compound Name5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline
PubChem CID155373196
Molecular FormulaC35H47N
Molecular Weight481.77 g/mol
Exact Mass481.37
IUPAC Name5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline
SMILESC=C(C)Nc1c(C)c(C(C)CC(C)(C)C)c(-c2ccc(CC)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C35H47N/c1-13-28-16-17-29(19-24(28)6)32-26(8)33(30-15-14-22(4)23(5)18-30)34(36-21(2)3)27(9)31(32)25(7)20-35(10,11)12/h14-19,25,36H,2,13,20H2,1,3-12H3
InChIKeyRYSHGCZJRHFHSA-UHFFFAOYSA-N
XLogP10.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377410
2,4-bis(3,4-dimethylphenyl)-6-ethenyl-3-methyl-5-(2,5,5-trimethylhex-1-en-3-yl)aniline
CID 134526530
2-[5-acetamido-2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380380
N-[4-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methylphenyl]-3-ethyl-1,2-oxazol-5-yl]acetamide
CID 95092633
4-(3,4-dimethylphenyl)-2-ethyl-1-methylbenzene
CID 123136977
N-[4-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methylphenyl]-3-ethyl-1,2-oxazol-5-yl]acetamide
CID 53133276
4-(difluoromethyl)-1-ethyl-2-methylbenzene
CID 89190033
6-(3,4-dimethylphenyl)-3-(ethylaminomethyl)-1-propylpyridin-2-one
CID 82520080
2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134526488
2-(ethylamino)-N-(4-ethyl-3-methylphenyl)-2-methylpropanamide
CID 114250279
6-ethyl-3-methyl-2-propan-2-ylphenol
CID 89393245
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380421

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline?
The IUPAC name of 5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline (CID 155373196) is 5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline.
What is the SMILES notation for 5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline?
The canonical SMILES for 5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline is C=C(C)Nc1c(C)c(C(C)CC(C)(C)C)c(-c2ccc(CC)c(C)c2)c(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline?
The InChIKey is RYSHGCZJRHFHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N/c1-13-28-16-17-29(19-24(28)6)32-26(8)33(30-15-14-22(4)23(5)18-30)34(36-21(2)3)27(9)31(32)25(7)20-35(10,11)12/h14-19,25,36H,2,13,20H2,1,3-12H3.
What are the key properties of 5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline?
5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline has a molecular weight of 481.77 g/mol, XLogP of 10.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylpentan-2-yl)-2-(3,4-dimethylphenyl)-4-(4-ethyl-3-methylphenyl)-3,6-dimethyl-N-prop-1-en-2-ylaniline is sourced from PubChem (CID 155373196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).