N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline

C16H18BrNO2 — CID 43729850

IUPACN-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline
SMILESCCOc1cc(NCc2cccc(Br)c2)ccc1OC
InChIInChI=1S/C16H18BrNO2/c1-3-20-16-10-14(7-8-15(16)19-2)18-11-12-5-4-6-13(17)9-12/h4-10,18H,3,11H2,1-2H3
InChIKeyUMVKYUWIXAGLSJ-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.47
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline

N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline (PubChem CID 43729850) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline
PubChem CID43729850
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC NameN-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline
SMILESCCOc1cc(NCc2cccc(Br)c2)ccc1OC
InChIInChI=1S/C16H18BrNO2/c1-3-20-16-10-14(7-8-15(16)19-2)18-11-12-5-4-6-13(17)9-12/h4-10,18H,3,11H2,1-2H3
InChIKeyUMVKYUWIXAGLSJ-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-methoxy-N-[(3-methylphenyl)methyl]aniline
CID 43729859
1-(3-bromophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]methanamine
CID 61400837
N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 60790045
N-[(3-bromophenyl)methyl]-3-ethoxy-4-nitroaniline
CID 63671461
3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline
CID 63333064
3-ethoxy-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43729883
3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66407427
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylaniline
CID 28609770
N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
CID 43717333
3-bromo-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 43762883
3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044401
1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 39423555

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline (CID 43729850) is N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline is CCOc1cc(NCc2cccc(Br)c2)ccc1OC.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline?
The InChIKey is UMVKYUWIXAGLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-3-20-16-10-14(7-8-15(16)19-2)18-11-12-5-4-6-13(17)9-12/h4-10,18H,3,11H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline?
N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline has a molecular weight of 336.23 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline is sourced from PubChem (CID 43729850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).