4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline

C26H36N2O — CID 7658688

IUPAC4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=N/CC[C@H](Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C26H36N2O/c1-26(2)19-24(15-17-29-26)23(18-21-8-6-5-7-9-21)14-16-27-20-22-10-12-25(13-11-22)28(3)4/h5-13,20,23-24H,14-19H2,1-4H3/b27-20+/t23-,24-/m1/s1
InChIKeyWLIRZHQCAMPRQX-KGSCEHNDSA-N
MW392.59 g/mol
LogP5.63
Rot. Bonds8

About 4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline

4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline (PubChem CID 7658688) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline
PubChem CID7658688
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=N/CC[C@H](Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C26H36N2O/c1-26(2)19-24(15-17-29-26)23(18-21-8-6-5-7-9-21)14-16-27-20-22-10-12-25(13-11-22)28(3)4/h5-13,20,23-24H,14-19H2,1-4H3/b27-20+/t23-,24-/m1/s1
InChIKeyWLIRZHQCAMPRQX-KGSCEHNDSA-N
XLogP5.63
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.63
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

[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium
CID 7069263
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine
CID 7358429
N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
CID 7641114
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-(4-methoxyphenyl)methanimine
CID 7364115
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7076977
4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline
CID 23568989
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7678361
4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 7110204
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide
CID 1427142
4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069325
2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol
CID 4667607
4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 2172874

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline (CID 7658688) is 4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=N/CC[C@H](Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of 4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline?
The InChIKey is WLIRZHQCAMPRQX-KGSCEHNDSA-N. The full InChI is InChI=1S/C26H36N2O/c1-26(2)19-24(15-17-29-26)23(18-21-8-6-5-7-9-21)14-16-27-20-22-10-12-25(13-11-22)28(3)4/h5-13,20,23-24H,14-19H2,1-4H3/b27-20+/t23-,24-/m1/s1.
What are the key properties of 4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline?
4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline has a molecular weight of 392.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline is sourced from PubChem (CID 7658688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).