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

C18H23NS — CID 43230072

IUPAC4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2ccc(SC)cc2)cc1
InChIInChI=1S/C18H23NS/c1-4-14(2)16-7-9-17(10-8-16)19-13-15-5-11-18(20-3)12-6-15/h5-12,14,19H,4,13H2,1-3H3
InChIKeyPKBLIRYXNVFAPA-UHFFFAOYSA-N
MW285.46 g/mol
LogP5.53
Rot. Bonds6

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

4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 43230072) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID43230072
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2ccc(SC)cc2)cc1
InChIInChI=1S/C18H23NS/c1-4-14(2)16-7-9-17(10-8-16)19-13-15-5-11-18(20-3)12-6-15/h5-12,14,19H,4,13H2,1-3H3
InChIKeyPKBLIRYXNVFAPA-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.46
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
CID 43230048
1-butan-2-yl-4-methylsulfanylbenzene;ethane
CID 143774583
2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid
CID 103232548
4-butan-2-yl-N-[(3,4-difluorophenyl)methyl]aniline
CID 43230078
4-butan-2-yl-N-[(3,5-difluorophenyl)methyl]aniline
CID 106528332
4-butan-2-yl-N-(pyrimidin-5-ylmethyl)aniline
CID 62759149
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299
4-[(4-butan-2-ylanilino)methyl]-2-fluorophenol
CID 107685413
N-[(4-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
CID 79979250
N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 62327458
4-butan-2-yl-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43780458
3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 29267990

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 43230072) is 4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline is CCC(C)c1ccc(NCc2ccc(SC)cc2)cc1.
What is the InChIKey of 4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is PKBLIRYXNVFAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-4-14(2)16-7-9-17(10-8-16)19-13-15-5-11-18(20-3)12-6-15/h5-12,14,19H,4,13H2,1-3H3.
What are the key properties of 4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline?
4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 285.46 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 43230072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).