3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline

C17H20BrNO — CID 63452483

IUPAC3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
SMILESCCc1ccc(CNc2cccc(Br)c2COC)cc1
InChIInChI=1S/C17H20BrNO/c1-3-13-7-9-14(10-8-13)11-19-17-6-4-5-16(18)15(17)12-20-2/h4-10,19H,3,11-12H2,1-2H3
InChIKeyNQPLVDCTLDMQNN-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.77
Rot. Bonds6

About 3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline

3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline (PubChem CID 63452483) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
PubChem CID63452483
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
SMILESCCc1ccc(CNc2cccc(Br)c2COC)cc1
InChIInChI=1S/C17H20BrNO/c1-3-13-7-9-14(10-8-13)11-19-17-6-4-5-16(18)15(17)12-20-2/h4-10,19H,3,11-12H2,1-2H3
InChIKeyNQPLVDCTLDMQNN-UHFFFAOYSA-N
XLogP4.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
CID 79969747
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
CID 61166179
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 81145860
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-(methoxymethyl)aniline
CID 104796784
3-bromo-2-(methoxymethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 103818965
3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 61165980
3-bromo-2-(methoxymethyl)-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103818966
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842
3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline
CID 61167539
3-bromo-2-(methoxymethyl)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 61167541
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
[5-[[3-bromo-2-(methoxymethyl)anilino]methyl]furan-2-yl]methanol
CID 64591230

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline?
The IUPAC name of 3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline (CID 63452483) is 3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline.
What is the SMILES notation for 3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline?
The canonical SMILES for 3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline is CCc1ccc(CNc2cccc(Br)c2COC)cc1.
What is the InChIKey of 3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline?
The InChIKey is NQPLVDCTLDMQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-13-7-9-14(10-8-13)11-19-17-6-4-5-16(18)15(17)12-20-2/h4-10,19H,3,11-12H2,1-2H3.
What are the key properties of 3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline?
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline has a molecular weight of 334.26 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline is sourced from PubChem (CID 63452483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).