(2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine

C26H30N2O — CID 101154683

IUPAC(2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine
SMILESCOc1ccc(/N=C/[C@H](C(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C26H30N2O/c1-21(2)26(18-27-24-14-16-25(29-3)17-15-24)28(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-18,21,26H,19-20H2,1-3H3/b27-18+/t26-/m1/s1
InChIKeyKGEAEFZXACKFBX-HNXXGLCESA-N
MW386.54 g/mol
LogP6.12
Rot. Bonds9

About (2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine

(2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine (PubChem CID 101154683) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine
PubChem CID101154683
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name(2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine
SMILESCOc1ccc(/N=C/[C@H](C(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C26H30N2O/c1-21(2)26(18-27-24-14-16-25(29-3)17-15-24)28(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-18,21,26H,19-20H2,1-3H3/b27-18+/t26-/m1/s1
InChIKeyKGEAEFZXACKFBX-HNXXGLCESA-N
XLogP6.12
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-methoxyphenyl)-2-methyl-3-phenylmethoxypropan-1-imine
CID 14039643
N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine
CID 101262200
(E)-4-(dibenzylamino)-5-methylhex-2-en-1-ol
CID 5368633
(1S)-N,N-dibenzyl-1-[(2R)-1-(4-methoxyphenyl)aziridin-2-yl]-2-methylpropan-1-amine
CID 11361595
N-benzyl-N-chloro-1-(4-methoxyphenyl)ethanamine;ethane
CID 144529374
(1S)-N,N-dibenzyl-1-[(2S)-1-(4-methoxyphenyl)aziridin-2-yl]ethanamine
CID 101154688
N-(4-methoxyphenyl)-2,2,2-triphenylethanimine
CID 10872538
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-(4-methoxyphenyl)propan-1-imine
CID 10957339
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N,N-dibenzyl-N'-(3-methoxyphenyl)methanimidamide
CID 10980431
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
[4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]methanamine
CID 142934531

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine?
The IUPAC name of (2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine (CID 101154683) is (2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine?
The canonical SMILES for (2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine is COc1ccc(/N=C/[C@H](C(C)C)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine?
The InChIKey is KGEAEFZXACKFBX-HNXXGLCESA-N. The full InChI is InChI=1S/C26H30N2O/c1-21(2)26(18-27-24-14-16-25(29-3)17-15-24)28(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-18,21,26H,19-20H2,1-3H3/b27-18+/t26-/m1/s1.
What are the key properties of (2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine?
(2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine has a molecular weight of 386.54 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine is sourced from PubChem (CID 101154683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).