2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol

C17H17Br2NO — CID 103602756

IUPAC2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol
SMILESOc1c(Br)cc(CNC2CCCc3ccccc32)cc1Br
InChIInChI=1S/C17H17Br2NO/c18-14-8-11(9-15(19)17(14)21)10-20-16-7-3-5-12-4-1-2-6-13(12)16/h1-2,4,6,8-9,16,20-21H,3,5,7,10H2
InChIKeyIEDXPCCSXIIRAV-UHFFFAOYSA-N
MW411.14 g/mol
LogP5.08
Rot. Bonds3

About 2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol

2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol (PubChem CID 103602756) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol
PubChem CID103602756
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol
SMILESOc1c(Br)cc(CNC2CCCc3ccccc32)cc1Br
InChIInChI=1S/C17H17Br2NO/c18-14-8-11(9-15(19)17(14)21)10-20-16-7-3-5-12-4-1-2-6-13(12)16/h1-2,4,6,8-9,16,20-21H,3,5,7,10H2
InChIKeyIEDXPCCSXIIRAV-UHFFFAOYSA-N
XLogP5.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.14
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol
CID 107730407
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43612746
N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3755839
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 102831002
N-[(3-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 83235273
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 55454593
2-fluoro-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol
CID 115951009
3-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzonitrile
CID 22608163
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine;hydrobromide
CID 75531448
N-[(2,4,5-trimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43220614
N-[(2-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62391908

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol (CID 103602756) is 2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol is Oc1c(Br)cc(CNC2CCCc3ccccc32)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol?
The InChIKey is IEDXPCCSXIIRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO/c18-14-8-11(9-15(19)17(14)21)10-20-16-7-3-5-12-4-1-2-6-13(12)16/h1-2,4,6,8-9,16,20-21H,3,5,7,10H2.
What are the key properties of 2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol?
2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol has a molecular weight of 411.14 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol is sourced from PubChem (CID 103602756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).