N,3-bis(oxiran-2-ylmethyl)aniline

C12H15NO2 — CID 87060762

IUPACN,3-bis(oxiran-2-ylmethyl)aniline
SMILESc1cc(CC2CO2)cc(NCC2CO2)c1
InChIInChI=1S/C12H15NO2/c1-2-9(5-11-7-14-11)4-10(3-1)13-6-12-8-15-12/h1-4,11-13H,5-8H2
InChIKeyIXISVXUTCIODLH-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.44
Rot. Bonds5

About N,3-bis(oxiran-2-ylmethyl)aniline

N,3-bis(oxiran-2-ylmethyl)aniline (PubChem CID 87060762) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is N,3-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound NameN,3-bis(oxiran-2-ylmethyl)aniline
PubChem CID87060762
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC NameN,3-bis(oxiran-2-ylmethyl)aniline
SMILESc1cc(CC2CO2)cc(NCC2CO2)c1
InChIInChI=1S/C12H15NO2/c1-2-9(5-11-7-14-11)4-10(3-1)13-6-12-8-15-12/h1-4,11-13H,5-8H2
InChIKeyIXISVXUTCIODLH-UHFFFAOYSA-N
XLogP1.44
TPSA37.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N,4-bis(oxiran-2-ylmethyl)aniline
CID 54149800
1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine
CID 19376084
2-[(3-tert-butylphenyl)methyl]oxirane
CID 54005410
2-[[3-[3-(oxiran-2-ylmethyl)phenoxy]phenyl]methyl]oxirane
CID 21289643
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[3-(oxiran-2-ylmethyl)phenyl]methyl]oxirane
CID 87444072
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
3-(3-chloropropyl)-N-(oxan-2-ylmethyl)aniline
CID 113397839
3-(1,4-dioxan-2-ylmethylamino)benzonitrile
CID 102815503
3-(methoxymethyl)-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79171120
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
[3-(oxiran-2-ylmethyl)phenyl] dihydrogen phosphate
CID 175460272
3-ethyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 131186122

Frequently Asked Questions

What is the IUPAC name of N,3-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of N,3-bis(oxiran-2-ylmethyl)aniline (CID 87060762) is N,3-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for N,3-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for N,3-bis(oxiran-2-ylmethyl)aniline is c1cc(CC2CO2)cc(NCC2CO2)c1.
What is the InChIKey of N,3-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is IXISVXUTCIODLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-9(5-11-7-14-11)4-10(3-1)13-6-12-8-15-12/h1-4,11-13H,5-8H2.
What are the key properties of N,3-bis(oxiran-2-ylmethyl)aniline?
N,3-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 205.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 87060762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).