1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine

C12H16N2O2 — CID 19376084

IUPAC1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine
SMILESc1cc(NCC2CO2)ccc1NCC1CO1
InChIInChI=1S/C12H16N2O2/c1-2-10(14-6-12-8-16-12)4-3-9(1)13-5-11-7-15-11/h1-4,11-14H,5-8H2
InChIKeyMOCGIUSFMCCBTP-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.31
Rot. Bonds6

About 1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine

1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine (PubChem CID 19376084) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine
PubChem CID19376084
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine
SMILESc1cc(NCC2CO2)ccc1NCC1CO1
InChIInChI=1S/C12H16N2O2/c1-2-10(14-6-12-8-16-12)4-3-9(1)13-5-11-7-15-11/h1-4,11-14H,5-8H2
InChIKeyMOCGIUSFMCCBTP-UHFFFAOYSA-N
XLogP1.31
TPSA49.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine (CID 19376084) is 1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine is c1cc(NCC2CO2)ccc1NCC1CO1.
What is the InChIKey of 1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine?
The InChIKey is MOCGIUSFMCCBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-10(14-6-12-8-16-12)4-3-9(1)13-5-11-7-15-11/h1-4,11-14H,5-8H2.
What are the key properties of 1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine?
1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine has a molecular weight of 220.27 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(oxiran-2-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 19376084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).