2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline

C11H13BrClNO — CID 81280438

IUPAC2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline
SMILESCC1(CNc2cc(Cl)ccc2Br)COC1
InChIInChI=1S/C11H13BrClNO/c1-11(6-15-7-11)5-14-10-4-8(13)2-3-9(10)12/h2-4,14H,5-7H2,1H3
InChIKeyVYEINBWLSSKVRD-UHFFFAOYSA-N
MW290.59 g/mol
LogP3.55
Rot. Bonds3

About 2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline

2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline (PubChem CID 81280438) has the molecular formula C11H13BrClNO and a molecular weight of 290.59 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline
PubChem CID81280438
Molecular FormulaC11H13BrClNO
Molecular Weight290.59 g/mol
Exact Mass288.99
IUPAC Name2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline
SMILESCC1(CNc2cc(Cl)ccc2Br)COC1
InChIInChI=1S/C11H13BrClNO/c1-11(6-15-7-11)5-14-10-4-8(13)2-3-9(10)12/h2-4,14H,5-7H2,1H3
InChIKeyVYEINBWLSSKVRD-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline
CID 107235373
3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline
CID 104777237
2-bromo-4-chloro-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 113257527
1-[(2-bromo-5-chloroanilino)methyl]cyclohexan-1-ol
CID 81280448
2-bromo-5-chloro-N-(2-fluoroethyl)aniline
CID 81280084
(2R)-1-(2-bromo-5-chloroanilino)propan-2-ol
CID 106932356
1-(2-bromo-5-chloroanilino)propan-2-ol
CID 81281043
2-(2-bromo-4-chlorophenoxy)-N-[(3-methyloxetan-3-yl)methyl]propanamide
CID 78957043
2-chloro-N-[(3-methyloxetan-3-yl)methyl]pyridin-4-amine
CID 103756861
2-bromo-5-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112589304
methyl 3-(2-bromo-5-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644795
2,4,6-trimethyl-N-[(3-methyloxetan-3-yl)methyl]aniline
CID 107235336

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline (CID 81280438) is 2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline is CC1(CNc2cc(Cl)ccc2Br)COC1.
What is the InChIKey of 2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline?
The InChIKey is VYEINBWLSSKVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO/c1-11(6-15-7-11)5-14-10-4-8(13)2-3-9(10)12/h2-4,14H,5-7H2,1H3.
What are the key properties of 2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline?
2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline has a molecular weight of 290.59 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(3-methyloxetan-3-yl)methyl]aniline is sourced from PubChem (CID 81280438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).