5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline

C17H13BrClNO — CID 63460675

IUPAC5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline
SMILESNc1cc(COc2ccc3ccccc3c2Br)ccc1Cl
InChIInChI=1S/C17H13BrClNO/c18-17-13-4-2-1-3-12(13)6-8-16(17)21-10-11-5-7-14(19)15(20)9-11/h1-9H,10,20H2
InChIKeyKCHVPONWWXFKTC-UHFFFAOYSA-N
MW362.65 g/mol
LogP5.42
Rot. Bonds3

About 5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline

5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline (PubChem CID 63460675) has the molecular formula C17H13BrClNO and a molecular weight of 362.65 g/mol. Its IUPAC name is 5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline.

Molecular Properties

Compound Name5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline
PubChem CID63460675
Molecular FormulaC17H13BrClNO
Molecular Weight362.65 g/mol
Exact Mass360.99
IUPAC Name5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline
SMILESNc1cc(COc2ccc3ccccc3c2Br)ccc1Cl
InChIInChI=1S/C17H13BrClNO/c18-17-13-4-2-1-3-12(13)6-8-16(17)21-10-11-5-7-14(19)15(20)9-11/h1-9H,10,20H2
InChIKeyKCHVPONWWXFKTC-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

1-bromo-2-[(3,4-difluorophenyl)methoxy]naphthalene
CID 78909521
5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline
CID 43349955
5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloropyridine
CID 63480626
1-bromo-2-[(3-methylphenyl)methoxy]naphthalene
CID 60623253
2-chloro-5-[(2-methoxyphenoxy)methyl]aniline
CID 43349947
2-chloro-5-[(2-methylphenoxy)methyl]aniline
CID 43349942
1-bromo-2-[(3,5-dimethylphenyl)methoxy]naphthalene
CID 60623254
3-[(1-bromonaphthalen-2-yl)oxymethyl]benzonitrile
CID 60623214
2-[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]ethanamine
CID 20985453
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline
CID 107722857
4-[(4-chloro-3-fluorophenyl)methoxy]naphthalen-1-amine
CID 107878057
2-chloro-5-[(2,6-difluorophenoxy)methyl]aniline
CID 81267909

Frequently Asked Questions

What is the IUPAC name of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline?
The IUPAC name of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline (CID 63460675) is 5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline.
What is the SMILES notation for 5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline?
The canonical SMILES for 5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline is Nc1cc(COc2ccc3ccccc3c2Br)ccc1Cl.
What is the InChIKey of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline?
The InChIKey is KCHVPONWWXFKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO/c18-17-13-4-2-1-3-12(13)6-8-16(17)21-10-11-5-7-14(19)15(20)9-11/h1-9H,10,20H2.
What are the key properties of 5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline?
5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-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 5-[(1-bromonaphthalen-2-yl)oxymethyl]-2-chloroaniline is sourced from PubChem (CID 63460675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).