2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

C16H21NO4 — CID 18475217

IUPAC2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCc1cc(OCC2CO2)ccc1N(CC1CO1)CC1CO1
InChIInChI=1S/C16H21NO4/c1-11-4-12(18-9-15-10-21-15)2-3-16(11)17(5-13-7-19-13)6-14-8-20-14/h2-4,13-15H,5-10H2,1H3
InChIKeyIWRZKNMUSBNOOD-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.38
Rot. Bonds8

About 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline

2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 18475217) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
PubChem CID18475217
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCc1cc(OCC2CO2)ccc1N(CC1CO1)CC1CO1
InChIInChI=1S/C16H21NO4/c1-11-4-12(18-9-15-10-21-15)2-3-16(11)17(5-13-7-19-13)6-14-8-20-14/h2-4,13-15H,5-10H2,1H3
InChIKeyIWRZKNMUSBNOOD-UHFFFAOYSA-N
XLogP1.38
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline (CID 18475217) is 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline is Cc1cc(OCC2CO2)ccc1N(CC1CO1)CC1CO1.
What is the InChIKey of 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is IWRZKNMUSBNOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-4-12(18-9-15-10-21-15)2-3-16(11)17(5-13-7-19-13)6-14-8-20-14/h2-4,13-15H,5-10H2,1H3.
What are the key properties of 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline?
2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 291.35 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 18475217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).