5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline

C14H13BrClNO — CID 114380808

IUPAC5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline
SMILESCc1ccc(Cl)c(OCc2ccc(Br)cc2N)c1
InChIInChI=1S/C14H13BrClNO/c1-9-2-5-12(16)14(6-9)18-8-10-3-4-11(15)7-13(10)17/h2-7H,8,17H2,1H3
InChIKeyBZKRCISODVFUJR-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.57
Rot. Bonds3

About 5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline

5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline (PubChem CID 114380808) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline
PubChem CID114380808
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline
SMILESCc1ccc(Cl)c(OCc2ccc(Br)cc2N)c1
InChIInChI=1S/C14H13BrClNO/c1-9-2-5-12(16)14(6-9)18-8-10-3-4-11(15)7-13(10)17/h2-7H,8,17H2,1H3
InChIKeyBZKRCISODVFUJR-UHFFFAOYSA-N
XLogP4.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(2-chlorophenoxy)methyl]aniline
CID 114380727
3-amino-4-[(2-chloro-5-methylphenoxy)methyl]benzamide
CID 43376923
5-bromo-2-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 114380845
2-[(2-chloro-4-methylphenyl)methoxy]-4-methylaniline
CID 106861414
2-[(4-bromo-2-chlorophenoxy)methyl]-5-chloroaniline
CID 63459720
3-[(2-chloro-5-methylphenoxy)methyl]-2-methylaniline
CID 43509419
5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 114380825
3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline
CID 55104427
2-[(2-chloro-4-methylphenyl)methoxy]-5-methylaniline
CID 106861432
5-bromo-2-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 114380891
(1S)-1-[2-[(4-bromo-2-chlorophenyl)methoxy]-4-methylphenyl]ethanamine
CID 104862274
(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
CID 106861964

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline?
The IUPAC name of 5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline (CID 114380808) is 5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline is Cc1ccc(Cl)c(OCc2ccc(Br)cc2N)c1.
What is the InChIKey of 5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline?
The InChIKey is BZKRCISODVFUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-9-2-5-12(16)14(6-9)18-8-10-3-4-11(15)7-13(10)17/h2-7H,8,17H2,1H3.
What are the key properties of 5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline?
5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline has a molecular weight of 326.62 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline is sourced from PubChem (CID 114380808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).