2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline

C25H30N2O4 — CID 139782837

IUPAC2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESc1ccc(N(CC2CO2)CC2CO2)c(Cc2ccc(N(CC3CO3)CC3CO3)cc2)c1
InChIInChI=1S/C25H30N2O4/c1-2-4-25(27(12-23-16-30-23)13-24-17-31-24)19(3-1)9-18-5-7-20(8-6-18)26(10-21-14-28-21)11-22-15-29-22/h1-8,21-24H,9-17H2
InChIKeyCKCIEFDIKXVQQI-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.49
Rot. Bonds12

About 2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline

2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 139782837) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline
PubChem CID139782837
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESc1ccc(N(CC2CO2)CC2CO2)c(Cc2ccc(N(CC3CO3)CC3CO3)cc2)c1
InChIInChI=1S/C25H30N2O4/c1-2-4-25(27(12-23-16-30-23)13-24-17-31-24)19(3-1)9-18-5-7-20(8-6-18)26(10-21-14-28-21)11-22-15-29-22/h1-8,21-24H,9-17H2
InChIKeyCKCIEFDIKXVQQI-UHFFFAOYSA-N
XLogP2.49
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline
CID 91826920
4-[[4-[bis[[(2S)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N-[[(2R)-oxiran-2-yl]methyl]-N-[[(2S)-oxiran-2-yl]methyl]aniline
CID 91826921
N,N-bis(oxiran-2-ylmethyl)aniline
CID 16412
1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)benzene-1,3-diamine
CID 22572414
2-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline
CID 13388225
1-N,1-N,3-N,3-N-tetrakis(oxiran-2-ylmethyl)-4-phenylsulfanyloxysulfanylbenzene-1,3-diamine
CID 121331515
N-[[2-[[bis(oxiran-2-ylmethyl)amino]methyl]phenyl]methyl]-1-(oxiran-2-yl)-N-(oxiran-2-ylmethyl)methanamine
CID 18620359
3-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
CID 53389713
2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline
CID 57083438
N-(2-benzylphenyl)-N-(morpholin-2-ylmethyl)acetamide
CID 21430373
1-[4-[[4-[cyclopropylmethyl(oxiran-2-ylmethyl)amino]phenyl]methyl]phenyl]-3-ethyl-1-(oxiran-2-ylmethyl)urea
CID 160947360
4-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline;N,N-bis(oxiran-2-ylmethyl)aniline;2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;2-(phenoxymethyl)oxirane
CID 159949914

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline (CID 139782837) is 2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline is c1ccc(N(CC2CO2)CC2CO2)c(Cc2ccc(N(CC3CO3)CC3CO3)cc2)c1.
What is the InChIKey of 2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is CKCIEFDIKXVQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-2-4-25(27(12-23-16-30-23)13-24-17-31-24)19(3-1)9-18-5-7-20(8-6-18)26(10-21-14-28-21)11-22-15-29-22/h1-8,21-24H,9-17H2.
What are the key properties of 2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline?
2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 422.53 g/mol, XLogP of 2.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(oxiran-2-ylmethyl)amino]phenyl]methyl]-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 139782837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).