4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine

C10H13BrN2O — CID 167003262

IUPAC4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NC[C@@H]1CCO1
InChIInChI=1S/C10H13BrN2O/c11-7-1-2-10(9(12)5-7)13-6-8-3-4-14-8/h1-2,5,8,13H,3-4,6,12H2/t8-/m0/s1
InChIKeyUTPHYFRLNGWPMX-QMMMGPOBSA-N
MW257.13 g/mol
LogP2.23
Rot. Bonds3

About 4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine

4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine (PubChem CID 167003262) has the molecular formula C10H13BrN2O and a molecular weight of 257.13 g/mol. Its IUPAC name is 4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
PubChem CID167003262
Molecular FormulaC10H13BrN2O
Molecular Weight257.13 g/mol
Exact Mass256.02
IUPAC Name4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NC[C@@H]1CCO1
InChIInChI=1S/C10H13BrN2O/c11-7-1-2-10(9(12)5-7)13-6-8-3-4-14-8/h1-2,5,8,13H,3-4,6,12H2/t8-/m0/s1
InChIKeyUTPHYFRLNGWPMX-QMMMGPOBSA-N
XLogP2.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(1,4-dioxan-2-ylmethyl)benzene-1,2-diamine
CID 61024350
6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine
CID 167002967
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
CID 60680681
2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 175517445
4-bromo-1-N,2-N-bis(oxiran-2-ylmethyl)benzene-1,2-diamine
CID 3430311
5-bromo-3-fluoro-1-N-(oxetan-2-ylmethyl)benzene-1,2-diamine
CID 175522720
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine
CID 81038671
4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 62133428
[3-amino-4-[[(2S)-oxetan-2-yl]methylamino]phenyl] N-tert-butylcarbamate
CID 175450962
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine (CID 167003262) is 4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine is Nc1cc(Br)ccc1NC[C@@H]1CCO1.
What is the InChIKey of 4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine?
The InChIKey is UTPHYFRLNGWPMX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13BrN2O/c11-7-1-2-10(9(12)5-7)13-6-8-3-4-14-8/h1-2,5,8,13H,3-4,6,12H2/t8-/m0/s1.
What are the key properties of 4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine?
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine has a molecular weight of 257.13 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine is sourced from PubChem (CID 167003262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).