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

C17H19BrClNO — CID 115557507

IUPAC2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline
SMILESCc1cc(Cl)c(C(C)C)cc1OCc1ccc(Br)c(N)c1
InChIInChI=1S/C17H19BrClNO/c1-10(2)13-8-17(11(3)6-15(13)19)21-9-12-4-5-14(18)16(20)7-12/h4-8,10H,9,20H2,1-3H3
InChIKeyGWWLULSLTUMEIZ-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.70
Rot. Bonds4

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

2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline (PubChem CID 115557507) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline
PubChem CID115557507
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline
SMILESCc1cc(Cl)c(C(C)C)cc1OCc1ccc(Br)c(N)c1
InChIInChI=1S/C17H19BrClNO/c1-10(2)13-8-17(11(3)6-15(13)19)21-9-12-4-5-14(18)16(20)7-12/h4-8,10H,9,20H2,1-3H3
InChIKeyGWWLULSLTUMEIZ-UHFFFAOYSA-N
XLogP5.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.70
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

2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
2-bromo-5-[(4-propan-2-ylphenoxy)methyl]aniline
CID 115557430
4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene
CID 55192997
2-bromo-5-[(2-fluoro-3-methylphenoxy)methyl]aniline
CID 107656270
2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
CID 115557453
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-amine
CID 79775252
2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
CID 115557562
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
2-bromo-5-[(2-ethylphenoxy)methyl]aniline
CID 115557510
2-bromo-4-[(4-methoxyphenyl)methoxy]-5-methylaniline
CID 137378485
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1-phenylethanamine
CID 63772583

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline?
The IUPAC name of 2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline (CID 115557507) is 2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline is Cc1cc(Cl)c(C(C)C)cc1OCc1ccc(Br)c(N)c1.
What is the InChIKey of 2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline?
The InChIKey is GWWLULSLTUMEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-10(2)13-8-17(11(3)6-15(13)19)21-9-12-4-5-14(18)16(20)7-12/h4-8,10H,9,20H2,1-3H3.
What are the key properties of 2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline?
2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline has a molecular weight of 368.70 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]aniline is sourced from PubChem (CID 115557507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).