[3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine

C16H17Br2NO — CID 107741554

IUPAC[3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine
SMILESCCc1ccc(COc2c(Br)cc(CN)cc2Br)cc1
InChIInChI=1S/C16H17Br2NO/c1-2-11-3-5-12(6-4-11)10-20-16-14(17)7-13(9-19)8-15(16)18/h3-8H,2,9-10,19H2,1H3
InChIKeyLGMKKEVUYANDRH-UHFFFAOYSA-N
MW399.13 g/mol
LogP4.81
Rot. Bonds5

About [3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine

[3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine (PubChem CID 107741554) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is [3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine
PubChem CID107741554
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name[3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine
SMILESCCc1ccc(COc2c(Br)cc(CN)cc2Br)cc1
InChIInChI=1S/C16H17Br2NO/c1-2-11-3-5-12(6-4-11)10-20-16-14(17)7-13(9-19)8-15(16)18/h3-8H,2,9-10,19H2,1H3
InChIKeyLGMKKEVUYANDRH-UHFFFAOYSA-N
XLogP4.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dibromo-4-[(4-ethylphenyl)methoxy]aniline
CID 63404203
4-[[4-(aminomethyl)-2,6-dibromophenoxy]methyl]phenol
CID 107741447
[3,5-dibromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 107741586
(3,5-dibromo-4-propoxyphenyl)methanamine
CID 107741477
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
2-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]ethanamine
CID 107739438
[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 43622274
[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 107741287
1,3-dibromo-5-(bromomethyl)-2-[(4-bromophenyl)methoxy]benzene
CID 107745706
[3,5-dibromo-4-(2-methylpropoxy)phenyl]methanamine
CID 107741240
[3,5-dibromo-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 107741561
[4-[(3-bromo-4-fluorophenyl)methoxy]-3,5-difluorophenyl]methanamine
CID 79886486

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine?
The IUPAC name of [3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine (CID 107741554) is [3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine?
The canonical SMILES for [3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine is CCc1ccc(COc2c(Br)cc(CN)cc2Br)cc1.
What is the InChIKey of [3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine?
The InChIKey is LGMKKEVUYANDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-2-11-3-5-12(6-4-11)10-20-16-14(17)7-13(9-19)8-15(16)18/h3-8H,2,9-10,19H2,1H3.
What are the key properties of [3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine?
[3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine has a molecular weight of 399.13 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[(4-ethylphenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 107741554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).