4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline

C17H20ClN — CID 43230048

IUPAC4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClN/c1-3-13(2)15-6-10-17(11-7-15)19-12-14-4-8-16(18)9-5-14/h4-11,13,19H,3,12H2,1-2H3
InChIKeyYFOVJTWUCQXZND-UHFFFAOYSA-N
MW273.81 g/mol
LogP5.47
Rot. Bonds5

About 4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline

4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline (PubChem CID 43230048) has the molecular formula C17H20ClN and a molecular weight of 273.81 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
PubChem CID43230048
Molecular FormulaC17H20ClN
Molecular Weight273.81 g/mol
Exact Mass273.13
IUPAC Name4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClN/c1-3-13(2)15-6-10-17(11-7-15)19-12-14-4-8-16(18)9-5-14/h4-11,13,19H,3,12H2,1-2H3
InChIKeyYFOVJTWUCQXZND-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.81
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline
CID 43230078
4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43230072
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
N-[(4-butan-2-yloxyphenyl)methyl]-4-chloroaniline
CID 54796354
4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol
CID 107685413
4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline
CID 106528332
4-butan-2-yl-N-(pyrimidin-5-ylmethyl)aniline
CID 62759149
4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline
CID 43230074
4-butan-2-yl-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43780458
4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487318
4-[(4-chlorophenyl)methylamino]-N-ethylbenzenesulfonamide
CID 43453946
N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 115195281

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline?
The IUPAC name of 4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline (CID 43230048) is 4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline.
What is the SMILES notation for 4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline?
The canonical SMILES for 4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline is CCC(C)c1ccc(NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline?
The InChIKey is YFOVJTWUCQXZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN/c1-3-13(2)15-6-10-17(11-7-15)19-12-14-4-8-16(18)9-5-14/h4-11,13,19H,3,12H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline?
4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline has a molecular weight of 273.81 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline is sourced from PubChem (CID 43230048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).