N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline

C15H17Br2NOS — CID 102834532

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
SMILESCc1cc(OC(C)C)ccc1NCc1cc(Br)c(Br)s1
InChIInChI=1S/C15H17Br2NOS/c1-9(2)19-11-4-5-14(10(3)6-11)18-8-12-7-13(16)15(17)20-12/h4-7,9,18H,8H2,1-3H3
InChIKeyAOUPVFBKLSXIRL-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.98
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline

N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline (PubChem CID 102834532) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
PubChem CID102834532
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
SMILESCc1cc(OC(C)C)ccc1NCc1cc(Br)c(Br)s1
InChIInChI=1S/C15H17Br2NOS/c1-9(2)19-11-4-5-14(10(3)6-11)18-8-12-7-13(16)15(17)20-12/h4-7,9,18H,8H2,1-3H3
InChIKeyAOUPVFBKLSXIRL-UHFFFAOYSA-N
XLogP5.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 105401404
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387
4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 43226476
2-methyl-4-propan-2-yloxy-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474227
2-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-propan-2-yloxyaniline
CID 104749166
2-[(2-methyl-4-propan-2-yloxyanilino)methyl]thiophen-3-amine
CID 66385982
2-methyl-N-[(3-methyltriazol-4-yl)methyl]-4-propan-2-yloxyaniline
CID 115682395
N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline
CID 63450883
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756
2-[4-[(2-methyl-4-propan-2-yloxyanilino)methyl]pyrazol-1-yl]ethanol
CID 64829407
N-[(1-ethylpyrrol-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 66411969
N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline
CID 114256939

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline (CID 102834532) is N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline is Cc1cc(OC(C)C)ccc1NCc1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline?
The InChIKey is AOUPVFBKLSXIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-9(2)19-11-4-5-14(10(3)6-11)18-8-12-7-13(16)15(17)20-12/h4-7,9,18H,8H2,1-3H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline?
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline has a molecular weight of 419.18 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline is sourced from PubChem (CID 102834532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).