4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline

C17H13BrClNO — CID 63458613

IUPAC4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline
SMILESNc1ccc(COc2ccc3cc(Br)ccc3c2)c(Cl)c1
InChIInChI=1S/C17H13BrClNO/c18-14-4-1-12-8-16(6-3-11(12)7-14)21-10-13-2-5-15(20)9-17(13)19/h1-9H,10,20H2
InChIKeyJZZYPFYYGVKYGJ-UHFFFAOYSA-N
MW362.65 g/mol
LogP5.42
Rot. Bonds3

About 4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline

4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline (PubChem CID 63458613) has the molecular formula C17H13BrClNO and a molecular weight of 362.65 g/mol. Its IUPAC name is 4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline.

Molecular Properties

Compound Name4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline
PubChem CID63458613
Molecular FormulaC17H13BrClNO
Molecular Weight362.65 g/mol
Exact Mass360.99
IUPAC Name4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline
SMILESNc1ccc(COc2ccc3cc(Br)ccc3c2)c(Cl)c1
InChIInChI=1S/C17H13BrClNO/c18-14-4-1-12-8-16(6-3-11(12)7-14)21-10-13-2-5-15(20)9-17(13)19/h1-9H,10,20H2
InChIKeyJZZYPFYYGVKYGJ-UHFFFAOYSA-N
XLogP5.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 55.42
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-6-[(2,4-dichlorophenyl)methoxy]naphthalene
CID 60624704
4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline
CID 65203491
2-amino-5-[(4-bromo-2-chlorophenyl)methoxy]benzoic acid
CID 107077061
5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 114380825
4-[(2,4-dichlorophenyl)methoxy]aniline
CID 11579870
3-bromo-4-[(4-chlorophenoxy)methyl]aniline
CID 54918278
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
CID 60791838
2-bromo-6-[(3,5-dimethylphenyl)methoxy]naphthalene
CID 60624731
4-[[4-(aminomethyl)-2-chlorophenyl]methoxy]aniline
CID 169243522
2-bromo-5-[(4-bromo-2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 107723768
3-fluoro-4-(naphthalen-2-yloxymethyl)aniline
CID 64767706
4-[(4-bromophenoxy)methyl]-3-methoxyaniline
CID 114112246

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline?
The IUPAC name of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline (CID 63458613) is 4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline.
What is the SMILES notation for 4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline?
The canonical SMILES for 4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline is Nc1ccc(COc2ccc3cc(Br)ccc3c2)c(Cl)c1.
What is the InChIKey of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline?
The InChIKey is JZZYPFYYGVKYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO/c18-14-4-1-12-8-16(6-3-11(12)7-14)21-10-13-2-5-15(20)9-17(13)19/h1-9H,10,20H2.
What are the key properties of 4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline?
4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline has a molecular weight of 362.65 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline is sourced from PubChem (CID 63458613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).