4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol

C31H51NO — CID 143816143

IUPAC4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol
SMILESC=C(Nc1ccccc1C)c1cc(C)ccc1O.CCCC(C)CCC.CCCCC(C)C
InChIInChI=1S/C16H17NO.C8H18.C7H16/c1-11-8-9-16(18)14(10-11)13(3)17-15-7-5-4-6-12(15)2;1-4-6-8(3)7-5-2;1-4-5-6-7(2)3/h4-10,17-18H,3H2,1-2H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyPQCANPSSDWSKMX-UHFFFAOYSA-N
MW453.76 g/mol
LogP10.15
Rot. Bonds10

About 4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol

4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol (PubChem CID 143816143) has the molecular formula C31H51NO and a molecular weight of 453.76 g/mol. Its IUPAC name is 4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol.

Molecular Properties

Compound Name4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol
PubChem CID143816143
Molecular FormulaC31H51NO
Molecular Weight453.76 g/mol
Exact Mass453.40
IUPAC Name4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol
SMILESC=C(Nc1ccccc1C)c1cc(C)ccc1O.CCCC(C)CCC.CCCCC(C)C
InChIInChI=1S/C16H17NO.C8H18.C7H16/c1-11-8-9-16(18)14(10-11)13(3)17-15-7-5-4-6-12(15)2;1-4-6-8(3)7-5-2;1-4-5-6-7(2)3/h4-10,17-18H,3H2,1-2H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyPQCANPSSDWSKMX-UHFFFAOYSA-N
XLogP10.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.76
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

butane;butan-2-one;hexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol
CID 143816040
butane;2,4-dimethylphenol;2-methylpentane
CID 143520980
2-methylhexane;4-methylphenol
CID 144980508
N-butyl-4-chloro-3-[1-(2-methylanilino)ethenyl]-N-propylaniline
CID 143816280
4-methyl-2-[methyl(nonan-5-yl)amino]phenol
CID 140988697
2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944
2,5-dimethyl-N-(2-methylphenyl)benzamide
CID 925354
ethane;1-fluoro-2,4-dimethylbenzene;2-methylhexane
CID 142361482
N-[4-methyl-2-[1-(2-methylphenyl)ethenyl]phenyl]pentanamide
CID 170792159
2-but-1-en-2-yl-4-methylphenol
CID 142975945
2-[2-[(2-hydroxy-5-methylbenzoyl)amino]phenyl]acetic acid
CID 62535909
2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol
CID 4160312

Frequently Asked Questions

What is the IUPAC name of 4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol?
The IUPAC name of 4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol (CID 143816143) is 4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol.
What is the SMILES notation for 4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol?
The canonical SMILES for 4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol is C=C(Nc1ccccc1C)c1cc(C)ccc1O.CCCC(C)CCC.CCCCC(C)C.
What is the InChIKey of 4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol?
The InChIKey is PQCANPSSDWSKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO.C8H18.C7H16/c1-11-8-9-16(18)14(10-11)13(3)17-15-7-5-4-6-12(15)2;1-4-6-8(3)7-5-2;1-4-5-6-7(2)3/h4-10,17-18H,3H2,1-2H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol?
4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol has a molecular weight of 453.76 g/mol, XLogP of 10.15, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptane;2-methylhexane;4-methyl-2-[1-(2-methylanilino)ethenyl]phenol is sourced from PubChem (CID 143816143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).