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

C25H30N2O4 — CID 91826920

IUPAC4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline
SMILESc1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1Cc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1
InChIInChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2/t22-,23-,24-,25-/m1/s1
InChIKeyFAUAZXVRLVIARB-ZGFBMJKBSA-N
MW422.53 g/mol
LogP2.49
Rot. Bonds12

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

4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline (PubChem CID 91826920) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline
PubChem CID91826920
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline
SMILESc1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1Cc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1
InChIInChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2/t22-,23-,24-,25-/m1/s1
InChIKeyFAUAZXVRLVIARB-ZGFBMJKBSA-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': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline with MolForge

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Related Compounds

Tetraglycidyl 4,4'-diaminodiphenylmethane
CID 91593
2-Oxiranemethanamine, N-(2-methylphenyl)-N-(2-oxiranylmethyl)-
CID 99930
2-Oxiranemethanamine, N,N'-[1,4-phenylenebis[(1-methylethylidene)-4,1-phenylene]]bis[N-(2-oxiranylmethyl)-
CID 113616
2-Oxiranemethanamine, N,N'-[methylenebis(2-ethyl-4,1-phenylene)]bis[N-(2-oxiranylmethyl)-
CID 159509
N,N-dimethyl-4-(2-morpholin-4-ylethyl)aniline
CID 3830898
Morpholine, 4-[1,1'-biphenyl]-4-yl-
CID 10911629
Benzenamine, 4,4'-(4-morpholinylmethylene)bis[N,N-dimethyl-
CID 88859
4,4'-Methylenebis{N,N-bis[(oxiran-2-yl)methyl]aniline}--4,4'-methylenebis(2-methylcyclohexan-1-amine) (1/1)
CID 44147507
aniline, N-benzyl-N-[2-(N-methyl)piperidinium]ethyl-
CID 171384405
4-[2-[4-[Bis(oxiran-2-ylmethyl)amino]phenyl]-1,3-bis(oxiran-2-yl)propan-2-yl]aniline
CID 20441723
4,4'-methylenebis(2-chloro-N,N-bis(oxiran-2-ylmethyl)aniline)
CID 20458581
N,N,N'-triglycidyl-4,4'-diaminodiphenylmethane
CID 20477932

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline?
The IUPAC name of 4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline (CID 91826920) is 4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline?
The canonical SMILES for 4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline is c1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1Cc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1.
What is the InChIKey of 4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline?
The InChIKey is FAUAZXVRLVIARB-ZGFBMJKBSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2/t22-,23-,24-,25-/m1/s1.
What are the key properties of 4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline?
4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]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 4-[[4-[bis[[(2R)-oxiran-2-yl]methyl]amino]phenyl]methyl]-N,N-bis[[(2R)-oxiran-2-yl]methyl]aniline is sourced from PubChem (CID 91826920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).