N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline

C18H22BrNO — CID 65324147

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline
SMILESCOc1ccc(Br)c(CNc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C18H22BrNO/c1-18(2,3)14-5-7-15(8-6-14)20-12-13-11-16(21-4)9-10-17(13)19/h5-11,20H,12H2,1-4H3
InChIKeyOYTVNMDYSMGNHW-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.37
Rot. Bonds4

About N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline

N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline (PubChem CID 65324147) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline
PubChem CID65324147
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline
SMILESCOc1ccc(Br)c(CNc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C18H22BrNO/c1-18(2,3)14-5-7-15(8-6-14)20-12-13-11-16(21-4)9-10-17(13)19/h5-11,20H,12H2,1-4H3
InChIKeyOYTVNMDYSMGNHW-UHFFFAOYSA-N
XLogP5.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-4-ethoxyaniline
CID 65323910
N-[(2-bromo-5-methoxyphenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 103827943
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837
3-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-5-methylaniline
CID 107583118
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 65324051
N-[(2-bromo-5-methoxyphenyl)methyl]-4-chloro-3-fluoroaniline
CID 65324117
N-[(2-bromo-5-methoxyphenyl)methyl]-2-tert-butylaniline
CID 65323655
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-2-amine
CID 65323672
2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852401
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107610996
N-[(2-bromo-5-methoxyphenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 103827945
5-[(2-bromo-5-methoxyphenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 103096874

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline (CID 65324147) is N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline is COc1ccc(Br)c(CNc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline?
The InChIKey is OYTVNMDYSMGNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-18(2,3)14-5-7-15(8-6-14)20-12-13-11-16(21-4)9-10-17(13)19/h5-11,20H,12H2,1-4H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline?
N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline has a molecular weight of 348.28 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-4-tert-butylaniline is sourced from PubChem (CID 65324147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).