N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline

C20H24ClN — CID 142207095

IUPACN-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline
SMILESC=C(Nc1ccc(C)cc1)c1ccc(CCCCCl)cc1C
InChIInChI=1S/C20H24ClN/c1-15-7-10-19(11-8-15)22-17(3)20-12-9-18(14-16(20)2)6-4-5-13-21/h7-12,14,22H,3-6,13H2,1-2H3
InChIKeyWVILIVFXGBFUCF-UHFFFAOYSA-N
MW313.87 g/mol
LogP5.95
Rot. Bonds7

About N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline

N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline (PubChem CID 142207095) has the molecular formula C20H24ClN and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline.

Molecular Properties

Compound NameN-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline
PubChem CID142207095
Molecular FormulaC20H24ClN
Molecular Weight313.87 g/mol
Exact Mass313.16
IUPAC NameN-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline
SMILESC=C(Nc1ccc(C)cc1)c1ccc(CCCCCl)cc1C
InChIInChI=1S/C20H24ClN/c1-15-7-10-19(11-8-15)22-17(3)20-12-9-18(14-16(20)2)6-4-5-13-21/h7-12,14,22H,3-6,13H2,1-2H3
InChIKeyWVILIVFXGBFUCF-UHFFFAOYSA-N
XLogP5.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.87
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chlorohexyl)-4-methylbenzene;ethane
CID 144525982
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
4-butyl-N-[1-(5-fluoro-2-prop-1-en-2-ylphenyl)ethenyl]aniline
CID 166763210
2,4-dimethyl-N-(4-propylphenyl)benzamide
CID 42237293
N-[4-(2-aminoethyl)phenyl]-2,4-dimethylbenzamide
CID 62302184
2-(3,4-dimethylphenyl)-N-(4-methylphenyl)acetamide
CID 2664751
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
2,5-dimethyl-N-(4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]benzamide
CID 158719301
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 81278781
2,4,5-trimethyl-N-[5-(4-methylphenyl)pent-1-en-2-yl]aniline
CID 142277333
4-hexadecyl-2-methylbenzoic acid
CID 57019926
4-butyl-N-(4-methylphenyl)benzamide;prop-1-ene
CID 142028227

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline?
The IUPAC name of N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline (CID 142207095) is N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline.
What is the SMILES notation for N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline?
The canonical SMILES for N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline is C=C(Nc1ccc(C)cc1)c1ccc(CCCCCl)cc1C.
What is the InChIKey of N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline?
The InChIKey is WVILIVFXGBFUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN/c1-15-7-10-19(11-8-15)22-17(3)20-12-9-18(14-16(20)2)6-4-5-13-21/h7-12,14,22H,3-6,13H2,1-2H3.
What are the key properties of N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline?
N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline has a molecular weight of 313.87 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chlorobutyl)-2-methylphenyl]ethenyl]-4-methylaniline is sourced from PubChem (CID 142207095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).