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

C13H18N2O — CID 170938453

IUPAC2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine
SMILESC/C=C/c1ccc(N)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C13H18N2O/c1-2-3-10-4-5-12(14)13(8-10)15-9-11-6-7-16-11/h2-5,8,11,15H,6-7,9,14H2,1H3/b3-2+/t11-/m0/s1
InChIKeyHBAMFTGBLDCNGI-VUDBWIFFSA-N
MW218.30 g/mol
LogP2.50
Rot. Bonds4

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

2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine (PubChem CID 170938453) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine
PubChem CID170938453
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine
SMILESC/C=C/c1ccc(N)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C13H18N2O/c1-2-3-10-4-5-12(14)13(8-10)15-9-11-6-7-16-11/h2-5,8,11,15H,6-7,9,14H2,1H3/b3-2+/t11-/m0/s1
InChIKeyHBAMFTGBLDCNGI-VUDBWIFFSA-N
XLogP2.50
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.50
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-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 175517445
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
tert-butyl 4-amino-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 155090490
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
4-amino-N-methyl-3-(oxolan-2-ylmethylamino)benzamide
CID 63356726
2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
[4-amino-3-(oxetan-2-ylmethylamino)phenyl] N-sulfonylcarbamate
CID 175525593
6-bromo-3-N-[[(2S)-oxetan-2-yl]methyl]pyridine-3,4-diamine
CID 167002967
6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 43115518
methyl 5-amino-4-(oxetan-2-ylmethylamino)pyridine-2-carboxylate
CID 163570552
2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 70539842

Frequently Asked Questions

What is the IUPAC name of 2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine (CID 170938453) is 2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine is C/C=C/c1ccc(N)c(NC[C@@H]2CCO2)c1.
What is the InChIKey of 2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine?
The InChIKey is HBAMFTGBLDCNGI-VUDBWIFFSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-3-10-4-5-12(14)13(8-10)15-9-11-6-7-16-11/h2-5,8,11,15H,6-7,9,14H2,1H3/b3-2+/t11-/m0/s1.
What are the key properties of 2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine?
2-N-[[(2S)-oxetan-2-yl]methyl]-4-[(E)-prop-1-enyl]benzene-1,2-diamine has a molecular weight of 218.30 g/mol, XLogP of 2.50, 4 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]-4-[(E)-prop-1-enyl]benzene-1,2-diamine is sourced from PubChem (CID 170938453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).