[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine

C18H20BrNO — CID 63771057

IUPAC[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
SMILESNCc1ccc(OCC2CCCc3ccccc32)c(Br)c1
InChIInChI=1S/C18H20BrNO/c19-17-10-13(11-20)8-9-18(17)21-12-15-6-3-5-14-4-1-2-7-16(14)15/h1-2,4,7-10,15H,3,5-6,11-12,20H2
InChIKeyWDNJNHPMXWQOJF-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.41
Rot. Bonds4

About [3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine

[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine (PubChem CID 63771057) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is [3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
PubChem CID63771057
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
SMILESNCc1ccc(OCC2CCCc3ccccc32)c(Br)c1
InChIInChI=1S/C18H20BrNO/c19-17-10-13(11-20)8-9-18(17)21-12-15-6-3-5-14-4-1-2-7-16(14)15/h1-2,4,7-10,15H,3,5-6,11-12,20H2
InChIKeyWDNJNHPMXWQOJF-UHFFFAOYSA-N
XLogP4.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-bromo-4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]methanamine
CID 79226329
[2-chloro-6-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine
CID 114318313
1-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-1,2,3,4-tetrahydronaphthalene
CID 107691161
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
CID 114672636
[3-bromo-4-(cyclohexylmethoxy)phenyl]methanamine
CID 63046526
4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63771052
3-bromo-5-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63771567
2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 63772089
7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
7-[(2-bromo-4-methoxyphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 104707526
3-chloro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)aniline
CID 107715792

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine (CID 63771057) is [3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine is NCc1ccc(OCC2CCCc3ccccc32)c(Br)c1.
What is the InChIKey of [3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine?
The InChIKey is WDNJNHPMXWQOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c19-17-10-13(11-20)8-9-18(17)21-12-15-6-3-5-14-4-1-2-7-16(14)15/h1-2,4,7-10,15H,3,5-6,11-12,20H2.
What are the key properties of [3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine?
[3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine has a molecular weight of 346.27 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylmethoxy)phenyl]methanamine is sourced from PubChem (CID 63771057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).