N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine

C23H29NO — CID 7358429

IUPACN-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine
SMILESCC1(C)C[C@H]([C@H](CC/N=C/c2ccccc2)c2ccccc2)CCO1
InChIInChI=1S/C23H29NO/c1-23(2)17-21(14-16-25-23)22(20-11-7-4-8-12-20)13-15-24-18-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17H2,1-2H3/b24-18+/t21-,22-/m1/s1
InChIKeyVSHGZYNYQYFIKY-DHIZSMKNSA-N
MW335.49 g/mol
LogP5.48
Rot. Bonds6

About N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine

N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine (PubChem CID 7358429) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine
PubChem CID7358429
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC NameN-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine
SMILESCC1(C)C[C@H]([C@H](CC/N=C/c2ccccc2)c2ccccc2)CCO1
InChIInChI=1S/C23H29NO/c1-23(2)17-21(14-16-25-23)22(20-11-7-4-8-12-20)13-15-24-18-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17H2,1-2H3/b24-18+/t21-,22-/m1/s1
InChIKeyVSHGZYNYQYFIKY-DHIZSMKNSA-N
XLogP5.48
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7678361
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
CID 6937612
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7076977
2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol
CID 4667607
4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline
CID 7658688
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenyl-N-[(1R)-1-phenylethyl]propan-1-amine
CID 7077870
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
CID 649009
2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol
CID 3610492
N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine
CID 7640934
3-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azaniumyl]propyl-dimethylazanium
CID 7644088
N-benzyl-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]acetamide
CID 2877801

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine?
The IUPAC name of N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine (CID 7358429) is N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine.
What is the SMILES notation for N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine?
The canonical SMILES for N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine is CC1(C)C[C@H]([C@H](CC/N=C/c2ccccc2)c2ccccc2)CCO1.
What is the InChIKey of N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine?
The InChIKey is VSHGZYNYQYFIKY-DHIZSMKNSA-N. The full InChI is InChI=1S/C23H29NO/c1-23(2)17-21(14-16-25-23)22(20-11-7-4-8-12-20)13-15-24-18-19-9-5-3-6-10-19/h3-12,18,21-22H,13-17H2,1-2H3/b24-18+/t21-,22-/m1/s1.
What are the key properties of N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine?
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine has a molecular weight of 335.49 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine is sourced from PubChem (CID 7358429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).