N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline

C18H24BrNS — CID 102832541

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline
SMILESCc1sc(CNc2ccc(C(C)C)cc2C(C)C)cc1Br
InChIInChI=1S/C18H24BrNS/c1-11(2)14-6-7-18(16(8-14)12(3)4)20-10-15-9-17(19)13(5)21-15/h6-9,11-12,20H,10H2,1-5H3
InChIKeyPTUFXYMZOSVTTC-UHFFFAOYSA-N
MW366.37 g/mol
LogP6.68
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline (PubChem CID 102832541) has the molecular formula C18H24BrNS and a molecular weight of 366.37 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline
PubChem CID102832541
Molecular FormulaC18H24BrNS
Molecular Weight366.37 g/mol
Exact Mass365.08
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline
SMILESCc1sc(CNc2ccc(C(C)C)cc2C(C)C)cc1Br
InChIInChI=1S/C18H24BrNS/c1-11(2)14-6-7-18(16(8-14)12(3)4)20-10-15-9-17(19)13(5)21-15/h6-9,11-12,20H,10H2,1-5H3
InChIKeyPTUFXYMZOSVTTC-UHFFFAOYSA-N
XLogP6.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenyl]ethanol
CID 102835062
N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline
CID 43693536
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
CID 102830284
5-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylaniline
CID 102833355
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,6-dimethylphenol
CID 102833788
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 102834467
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 102831978
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 102836995
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol
CID 106953702
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline
CID 102830232
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102831498

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline (CID 102832541) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline is Cc1sc(CNc2ccc(C(C)C)cc2C(C)C)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline?
The InChIKey is PTUFXYMZOSVTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNS/c1-11(2)14-6-7-18(16(8-14)12(3)4)20-10-15-9-17(19)13(5)21-15/h6-9,11-12,20H,10H2,1-5H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline has a molecular weight of 366.37 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline is sourced from PubChem (CID 102832541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).