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

C10H14N2O — CID 175517445

IUPAC2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
SMILESNc1ccccc1NC[C@@H]1CCO1
InChIInChI=1S/C10H14N2O/c11-9-3-1-2-4-10(9)12-7-8-5-6-13-8/h1-4,8,12H,5-7,11H2/t8-/m0/s1
InChIKeyJRDYDOLXGNYOMA-QMMMGPOBSA-N
MW178.24 g/mol
LogP1.47
Rot. Bonds3

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

2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine (PubChem CID 175517445) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
PubChem CID175517445
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
SMILESNc1ccccc1NC[C@@H]1CCO1
InChIInChI=1S/C10H14N2O/c11-9-3-1-2-4-10(9)12-7-8-5-6-13-8/h1-4,8,12H,5-7,11H2/t8-/m0/s1
InChIKeyJRDYDOLXGNYOMA-QMMMGPOBSA-N
XLogP1.47
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.47
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

2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine
CID 170938453
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
methyl 2-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169084059
6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine
CID 167002967
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
2-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
CID 82726024
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490

Frequently Asked Questions

What is the IUPAC name of 2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine (CID 175517445) is 2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine is Nc1ccccc1NC[C@@H]1CCO1.
What is the InChIKey of 2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine?
The InChIKey is JRDYDOLXGNYOMA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14N2O/c11-9-3-1-2-4-10(9)12-7-8-5-6-13-8/h1-4,8,12H,5-7,11H2/t8-/m0/s1.
What are the key properties of 2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine?
2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine has a molecular weight of 178.24 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine is sourced from PubChem (CID 175517445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).