2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline

C16H17Br2NO — CID 63446018

IUPAC2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1cccc(CNc2cc(Br)ccc2Br)c1
InChIInChI=1S/C16H17Br2NO/c1-11(2)20-14-5-3-4-12(8-14)10-19-16-9-13(17)6-7-15(16)18/h3-9,11,19H,10H2,1-2H3
InChIKeyZHUTVWSGFRPTJD-UHFFFAOYSA-N
MW399.13 g/mol
LogP5.61
Rot. Bonds5

About 2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline

2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 63446018) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline
PubChem CID63446018
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1cccc(CNc2cc(Br)ccc2Br)c1
InChIInChI=1S/C16H17Br2NO/c1-11(2)20-14-5-3-4-12(8-14)10-19-16-9-13(17)6-7-15(16)18/h3-9,11,19H,10H2,1-2H3
InChIKeyZHUTVWSGFRPTJD-UHFFFAOYSA-N
XLogP5.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.13
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 82761435
3-bromo-2-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 107630013
5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 102853216
2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
CID 61210168
2-methoxy-4-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 61211307
2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 81264088
2-bromo-N-[(3-bromophenyl)methyl]-5-methylaniline
CID 82762195
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 39357787
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 43226476
N-[(3-bromophenyl)methyl]-2-propan-2-yloxypyridin-3-amine
CID 63454228

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline (CID 63446018) is 2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline is CC(C)Oc1cccc(CNc2cc(Br)ccc2Br)c1.
What is the InChIKey of 2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is ZHUTVWSGFRPTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-11(2)20-14-5-3-4-12(8-14)10-19-16-9-13(17)6-7-15(16)18/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline?
2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 399.13 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 63446018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).