N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline

C16H17BrClNO2 — CID 83232626

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
SMILESCOCCOc1ccc(NCc2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C16H17BrClNO2/c1-20-8-9-21-14-5-3-13(4-6-14)19-11-12-2-7-16(18)15(17)10-12/h2-7,10,19H,8-9,11H2,1H3
InChIKeyGVUSOISICRQUKO-UHFFFAOYSA-N
MW370.67 g/mol
LogP4.74
Rot. Bonds7

About N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline

N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline (PubChem CID 83232626) has the molecular formula C16H17BrClNO2 and a molecular weight of 370.67 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
PubChem CID83232626
Molecular FormulaC16H17BrClNO2
Molecular Weight370.67 g/mol
Exact Mass369.01
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
SMILESCOCCOc1ccc(NCc2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C16H17BrClNO2/c1-20-8-9-21-14-5-3-13(4-6-14)19-11-12-2-7-16(18)15(17)10-12/h2-7,10,19H,8-9,11H2,1H3
InChIKeyGVUSOISICRQUKO-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

4-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 43734131
N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 115652567
3,5-dichloro-N-[[4-(2-methoxyethoxy)phenyl]methyl]aniline
CID 54796924
N-[(3-bromo-4-chlorophenyl)methyl]-4-(difluoromethoxy)aniline
CID 83235363
4-(2-methoxyethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 43734134
N-[(2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 43734126
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799476
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
CID 106700212
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
N-[(3-bromo-4-chlorophenyl)methyl]quinoxalin-6-amine
CID 83230495

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline (CID 83232626) is N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline is COCCOc1ccc(NCc2ccc(Cl)c(Br)c2)cc1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
The InChIKey is GVUSOISICRQUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2/c1-20-8-9-21-14-5-3-13(4-6-14)19-11-12-2-7-16(18)15(17)10-12/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline?
N-[(3-bromo-4-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-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline is sourced from PubChem (CID 83232626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).