(1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine

C27H32N2O — CID 11361595

IUPAC(1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine
SMILESCOc1ccc(N2C[C@@H]2[C@H](C(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C27H32N2O/c1-21(2)27(26-20-29(26)24-14-16-25(30-3)17-15-24)28(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23/h4-17,21,26-27H,18-20H2,1-3H3/t26-,27+,29?/m1/s1
InChIKeyHFMJLOYOKFLZGV-QZIBZCQVSA-N
MW400.57 g/mol
LogP5.61
Rot. Bonds9

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

(1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine (PubChem CID 11361595) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine
PubChem CID11361595
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name(1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine
SMILESCOc1ccc(N2C[C@@H]2[C@H](C(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C27H32N2O/c1-21(2)27(26-20-29(26)24-14-16-25(30-3)17-15-24)28(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23/h4-17,21,26-27H,18-20H2,1-3H3/t26-,27+,29?/m1/s1
InChIKeyHFMJLOYOKFLZGV-QZIBZCQVSA-N
XLogP5.61
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine (CID 11361595) is (1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine is COc1ccc(N2C[C@@H]2[C@H](C(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine?
The InChIKey is HFMJLOYOKFLZGV-QZIBZCQVSA-N. The full InChI is InChI=1S/C27H32N2O/c1-21(2)27(26-20-29(26)24-14-16-25(30-3)17-15-24)28(18-22-10-6-4-7-11-22)19-23-12-8-5-9-13-23/h4-17,21,26-27H,18-20H2,1-3H3/t26-,27+,29?/m1/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine?
(1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine has a molecular weight of 400.57 g/mol, XLogP of 5.61, 9 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-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 11361595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).