(1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine

C25H28N2O — CID 101154688

IUPAC(1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
SMILESCOc1ccc(N2C[C@H]2[C@H](C)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H28N2O/c1-20(25-19-27(25)23-13-15-24(28-2)16-14-23)26(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3/t20-,25-,27?/m0/s1
InChIKeySJHIEXOKCNXMNQ-CIJMJAAZSA-N
MW372.51 g/mol
LogP4.97
Rot. Bonds8

About (1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine

(1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine (PubChem CID 101154688) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
PubChem CID101154688
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name(1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
SMILESCOc1ccc(N2C[C@H]2[C@H](C)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C25H28N2O/c1-20(25-19-27(25)23-13-15-24(28-2)16-14-23)26(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3/t20-,25-,27?/m0/s1
InChIKeySJHIEXOKCNXMNQ-CIJMJAAZSA-N
XLogP4.97
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine
CID 11361595
(1R)-N,N-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
CID 11432068
N,N-dibenzyl-1-[(2R,3R)-3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)azetidin-2-yl]methanamine
CID 11656181
N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane
CID 144529374
N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
1-[2-(dibenzylamino)propyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 68772769
(1S)-N,N-dibenzyl-1-[(2R)-oxiran-2-yl]ethanamine
CID 11173187
2-[[(1S)-1-cyclopropylethyl]-[(4-methoxyphenyl)methyl]amino]acetic acid
CID 100636955
(2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine
CID 101154683
N-[(4-methoxyphenyl)methyl]-3-methyl-N-(2-phenylethyl)butan-1-amine
CID 175631821
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 84563591

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine (CID 101154688) is (1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine is COc1ccc(N2C[C@H]2[C@H](C)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?
The InChIKey is SJHIEXOKCNXMNQ-CIJMJAAZSA-N. The full InChI is InChI=1S/C25H28N2O/c1-20(25-19-27(25)23-13-15-24(28-2)16-14-23)26(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-16,20,25H,17-19H2,1-2H3/t20-,25-,27?/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine?
(1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine has a molecular weight of 372.51 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine is sourced from PubChem (CID 101154688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).