2,4-dibromo-N-(oxolan-2-ylmethyl)aniline

C11H13Br2NO — CID 60680681

IUPAC2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
SMILESBrc1ccc(NCC2CCCO2)c(Br)c1
InChIInChI=1S/C11H13Br2NO/c12-8-3-4-11(10(13)6-8)14-7-9-2-1-5-15-9/h3-4,6,9,14H,1-2,5,7H2
InChIKeySLLUTATYNSASAX-UHFFFAOYSA-N
MW335.04 g/mol
LogP3.80
Rot. Bonds3

About 2,4-dibromo-N-(oxolan-2-ylmethyl)aniline

2,4-dibromo-N-(oxolan-2-ylmethyl)aniline (PubChem CID 60680681) has the molecular formula C11H13Br2NO and a molecular weight of 335.04 g/mol. Its IUPAC name is 2,4-dibromo-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
PubChem CID60680681
Molecular FormulaC11H13Br2NO
Molecular Weight335.04 g/mol
Exact Mass332.94
IUPAC Name2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
SMILESBrc1ccc(NCC2CCCO2)c(Br)c1
InChIInChI=1S/C11H13Br2NO/c12-8-3-4-11(10(13)6-8)14-7-9-2-1-5-15-9/h3-4,6,9,14H,1-2,5,7H2
InChIKeySLLUTATYNSASAX-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.04
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
N-[(2,5-dibromophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 114369310
3-N-(4-bromo-2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944495
4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine
CID 3430311
5-bromo-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 29266636
5-bromo-N-[[(2S)-oxolan-2-yl]methyl]pyridin-2-amine
CID 29266634
2,4,6-tribromo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 65163343
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
1-(4-bromo-2-fluorophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194342
2-bromo-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181267

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 2,4-dibromo-N-(oxolan-2-ylmethyl)aniline (CID 60680681) is 2,4-dibromo-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 2,4-dibromo-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 2,4-dibromo-N-(oxolan-2-ylmethyl)aniline is Brc1ccc(NCC2CCCO2)c(Br)c1.
What is the InChIKey of 2,4-dibromo-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is SLLUTATYNSASAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO/c12-8-3-4-11(10(13)6-8)14-7-9-2-1-5-15-9/h3-4,6,9,14H,1-2,5,7H2.
What are the key properties of 2,4-dibromo-N-(oxolan-2-ylmethyl)aniline?
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 335.04 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 60680681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).