2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline

C17H17Br2NO — CID 43780879

IUPAC2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(Nc2ccc(Br)cc2Br)C2CC2)cc1
InChIInChI=1S/C17H17Br2NO/c1-21-14-7-4-12(5-8-14)17(11-2-3-11)20-16-9-6-13(18)10-15(16)19/h4-11,17,20H,2-3H2,1H3
InChIKeyYKXCVPBOPDJALX-UHFFFAOYSA-N
MW411.14 g/mol
LogP5.78
Rot. Bonds5

About 2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline

2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline (PubChem CID 43780879) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
PubChem CID43780879
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(Nc2ccc(Br)cc2Br)C2CC2)cc1
InChIInChI=1S/C17H17Br2NO/c1-21-14-7-4-12(5-8-14)17(11-2-3-11)20-16-9-6-13(18)10-15(16)19/h4-11,17,20H,2-3H2,1H3
InChIKeyYKXCVPBOPDJALX-UHFFFAOYSA-N
XLogP5.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.14
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
CID 81267879
2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
CID 43757682
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,5-dimethylaniline
CID 43764004
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-methoxyaniline
CID 63454650
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline
CID 63477376
2-bromo-N-[cyclopropyl-(4-fluorophenyl)methyl]-4-fluoroaniline
CID 43772571
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43763348
5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylaniline
CID 43755230
4-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoroaniline
CID 43759747
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3-methoxyaniline
CID 43765565
N-(4-bromo-2-chlorophenyl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
CID 112805317

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline (CID 43780879) is 2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline is COc1ccc(C(Nc2ccc(Br)cc2Br)C2CC2)cc1.
What is the InChIKey of 2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
The InChIKey is YKXCVPBOPDJALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO/c1-21-14-7-4-12(5-8-14)17(11-2-3-11)20-16-9-6-13(18)10-15(16)19/h4-11,17,20H,2-3H2,1H3.
What are the key properties of 2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline has a molecular weight of 411.14 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 43780879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).