2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline

C17H17BrClNO — CID 81267879

IUPAC2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(Nc2cc(Cl)ccc2Br)C2CC2)cc1
InChIInChI=1S/C17H17BrClNO/c1-21-14-7-4-12(5-8-14)17(11-2-3-11)20-16-10-13(19)6-9-15(16)18/h4-11,17,20H,2-3H2,1H3
InChIKeyXVYRHRJGMHHARM-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.67
Rot. Bonds5

About 2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline

2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline (PubChem CID 81267879) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
PubChem CID81267879
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(Nc2cc(Cl)ccc2Br)C2CC2)cc1
InChIInChI=1S/C17H17BrClNO/c1-21-14-7-4-12(5-8-14)17(11-2-3-11)20-16-10-13(19)6-9-15(16)18/h4-11,17,20H,2-3H2,1H3
InChIKeyXVYRHRJGMHHARM-UHFFFAOYSA-N
XLogP5.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylaniline
CID 43755230
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline
CID 63477376
2,4-dibromo-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
CID 43780879
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-methoxyaniline
CID 63454650
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43763348
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,5-dimethylaniline
CID 43764004
2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
CID 65467984
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-fluoro-2-methoxyaniline
CID 63453951
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
5-bromo-N-[(4-chlorophenyl)-cyclopropylmethyl]-2-fluoroaniline
CID 43777577
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3-methoxyaniline
CID 43765565
2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
CID 104722918

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline (CID 81267879) is 2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline is COc1ccc(C(Nc2cc(Cl)ccc2Br)C2CC2)cc1.
What is the InChIKey of 2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
The InChIKey is XVYRHRJGMHHARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-21-14-7-4-12(5-8-14)17(11-2-3-11)20-16-10-13(19)6-9-15(16)18/h4-11,17,20H,2-3H2,1H3.
What are the key properties of 2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline has a molecular weight of 366.69 g/mol, XLogP of 5.67, 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-[cyclopropyl-(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 81267879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).