N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline

C15H16BrNS — CID 66472574

IUPACN-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C15H16BrNS/c1-11-9-12(3-8-15(11)16)10-17-13-4-6-14(18-2)7-5-13/h3-9,17H,10H2,1-2H3
InChIKeyLVRWAHVXQDNIRP-UHFFFAOYSA-N
MW322.27 g/mol
LogP5.09
Rot. Bonds4

About N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline

N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline (PubChem CID 66472574) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline
PubChem CID66472574
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline
SMILESCSc1ccc(NCc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C15H16BrNS/c1-11-9-12(3-8-15(11)16)10-17-13-4-6-14(18-2)7-5-13/h3-9,17H,10H2,1-2H3
InChIKeyLVRWAHVXQDNIRP-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline
CID 114076365
N-[(4-bromo-3-methylphenyl)methyl]aniline
CID 66472770
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylsulfanylaniline
CID 43759194
1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 66472389
1-N-[(4-bromo-3-methylphenyl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 66475010
4-bromo-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylaniline
CID 63645668
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline;hydrochloride
CID 155819299
4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82857502
4-[(4-bromo-3-methylphenyl)methylamino]-2-fluorophenol
CID 66473251
4-bromo-2,6-dimethyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 63448979
N-[(4-bromo-3-methylphenyl)methyl]naphthalen-2-amine
CID 66475011
N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethoxyaniline
CID 66473576

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline (CID 66472574) is N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline is CSc1ccc(NCc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline?
The InChIKey is LVRWAHVXQDNIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-11-9-12(3-8-15(11)16)10-17-13-4-6-14(18-2)7-5-13/h3-9,17H,10H2,1-2H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline?
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline has a molecular weight of 322.27 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 66472574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).