2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline

C16H17BrClNO — CID 81264088

IUPAC2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1ccc(CNc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C16H17BrClNO/c1-11(2)20-14-6-3-12(4-7-14)10-19-16-9-13(18)5-8-15(16)17/h3-9,11,19H,10H2,1-2H3
InChIKeyZGDUMNHYLXYRQS-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.50
Rot. Bonds5

About 2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline

2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 81264088) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
PubChem CID81264088
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1ccc(CNc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C16H17BrClNO/c1-11(2)20-14-6-3-12(4-7-14)10-19-16-9-13(18)5-8-15(16)17/h3-9,11,19H,10H2,1-2H3
InChIKeyZGDUMNHYLXYRQS-UHFFFAOYSA-N
XLogP5.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780519
2-bromo-4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]aniline
CID 81264495
4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 43226476
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 63446018
5-bromo-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pyridin-2-amine
CID 115147130
2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 82761435
2-chloro-N-[(4-propan-2-yloxyphenyl)methyl]pyridin-3-amine
CID 43782408
2-bromo-5-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 81280104
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 105401404

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline (CID 81264088) is 2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline is CC(C)Oc1ccc(CNc2cc(Cl)ccc2Br)cc1.
What is the InChIKey of 2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is ZGDUMNHYLXYRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-11(2)20-14-6-3-12(4-7-14)10-19-16-9-13(18)5-8-15(16)17/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 354.68 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 81264088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).