4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine

C11H15BrN2O2 — CID 61024350

IUPAC4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCC1COCCO1
InChIInChI=1S/C11H15BrN2O2/c12-8-1-2-11(10(13)5-8)14-6-9-7-15-3-4-16-9/h1-2,5,9,14H,3-4,6-7,13H2
InChIKeyWKZFTMHZORSESR-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.86
Rot. Bonds3

About 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine

4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine (PubChem CID 61024350) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
PubChem CID61024350
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCC1COCCO1
InChIInChI=1S/C11H15BrN2O2/c12-8-1-2-11(10(13)5-8)14-6-9-7-15-3-4-16-9/h1-2,5,9,14H,3-4,6-7,13H2
InChIKeyWKZFTMHZORSESR-UHFFFAOYSA-N
XLogP1.86
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine
CID 3430311
1-N-(1,4-dioxan-2-ylmethyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598879
4-amino-3-(1,4-dioxan-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 82898527
4-amino-3-(1,4-dioxan-2-ylmethylamino)-N,N-dimethylbenzamide
CID 63360796
5-bromo-2-(1,4-dioxan-2-ylmethylcarbamoylamino)benzoic acid
CID 62073843
2-N-(1,4-dioxan-2-ylmethyl)-3-methylbenzene-1,2-diamine
CID 115550175
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
CID 60680681
3-bromo-2-N-(1,4-dioxan-2-ylmethyl)-4-methylpyridine-2,5-diamine
CID 104506484
4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 62133428
5-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluoropyridin-2-amine
CID 104923956
4-bromo-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 43348214

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine (CID 61024350) is 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine is Nc1cc(Br)ccc1NCC1COCCO1.
What is the InChIKey of 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine?
The InChIKey is WKZFTMHZORSESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c12-8-1-2-11(10(13)5-8)14-6-9-7-15-3-4-16-9/h1-2,5,9,14H,3-4,6-7,13H2.
What are the key properties of 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine?
4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 287.16 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 61024350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).