5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline

C12H15BrClNO — CID 63740223

IUPAC5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline
SMILESClc1ccc(Br)cc1NCC1CCCOC1
InChIInChI=1S/C12H15BrClNO/c13-10-3-4-11(14)12(6-10)15-7-9-2-1-5-16-8-9/h3-4,6,9,15H,1-2,5,7-8H2
InChIKeyVZCOQNWABJLISJ-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.94
Rot. Bonds3

About 5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline

5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline (PubChem CID 63740223) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline
PubChem CID63740223
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline
SMILESClc1ccc(Br)cc1NCC1CCCOC1
InChIInChI=1S/C12H15BrClNO/c13-10-3-4-11(14)12(6-10)15-7-9-2-1-5-16-8-9/h3-4,6,9,15H,1-2,5,7-8H2
InChIKeyVZCOQNWABJLISJ-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dichloro-N-(oxolan-3-ylmethyl)aniline
CID 43191026
5-bromo-2-(oxan-3-ylmethylamino)benzoic acid
CID 114895502
6-chloro-N-(oxan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63739309
2,6-dichloro-N-(oxan-3-ylmethyl)aniline
CID 65469527
4-bromo-1-N,1-N-dimethyl-2-N-(oxolan-3-ylmethyl)benzene-1,2-diamine
CID 43746293
N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 83235438
4-chloro-5-fluoro-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 114088992
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
N-(5-bromo-2-chlorophenyl)oxepan-4-amine
CID 65079704
2-chloro-5-(oxan-3-ylmethylamino)benzonitrile
CID 63737537
N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906440
3,5,6-trichloro-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 102750873

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline (CID 63740223) is 5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline is Clc1ccc(Br)cc1NCC1CCCOC1.
What is the InChIKey of 5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline?
The InChIKey is VZCOQNWABJLISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c13-10-3-4-11(14)12(6-10)15-7-9-2-1-5-16-8-9/h3-4,6,9,15H,1-2,5,7-8H2.
What are the key properties of 5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline?
5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline has a molecular weight of 304.62 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 63740223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).