N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline

C16H17BrClNO2 — CID 115652567

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
SMILESCOCCOc1ccc(NCc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C16H17BrClNO2/c1-20-8-9-21-15-6-4-14(5-7-15)19-11-12-2-3-13(17)10-16(12)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyWWXFVZBILMVOQU-UHFFFAOYSA-N
MW370.67 g/mol
LogP4.74
Rot. Bonds7

About N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline

N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline (PubChem CID 115652567) has the molecular formula C16H17BrClNO2 and a molecular weight of 370.67 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
PubChem CID115652567
Molecular FormulaC16H17BrClNO2
Molecular Weight370.67 g/mol
Exact Mass369.01
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
SMILESCOCCOc1ccc(NCc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C16H17BrClNO2/c1-20-8-9-21-15-6-4-14(5-7-15)19-11-12-2-3-13(17)10-16(12)18/h2-7,10,19H,8-9,11H2,1H3
InChIKeyWWXFVZBILMVOQU-UHFFFAOYSA-N
XLogP4.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.67
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 43734126
2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
CID 115653992
N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 83232626
N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 115695866
2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol
CID 61391221
5-[(4-bromo-2-chlorophenyl)methylamino]-2-methylphenol
CID 107699880
[5-[(4-bromo-2-chlorophenyl)methylamino]-2-ethoxyphenyl]methanol
CID 115744065
4-[(4-bromo-2-chlorophenyl)methylamino]-2,6-dichlorophenol
CID 107678962
4-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 43734131
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
N-[(4-bromo-2-chlorophenyl)methyl]-3-fluoro-5-methylaniline
CID 113470978
3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline
CID 54796924

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline (CID 115652567) is N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline is COCCOc1ccc(NCc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
The InChIKey is WWXFVZBILMVOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2/c1-20-8-9-21-15-6-4-14(5-7-15)19-11-12-2-3-13(17)10-16(12)18/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline has a molecular weight of 370.67 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline is sourced from PubChem (CID 115652567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).