ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine

C35H43N9 — CID 158292765

IUPACethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine
SMILESCC.CC.C[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1.N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1
InChIInChI=1S/C16H16N4.C15H15N5.2C2H6/c1-12(16-17-19-20-18-16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;16-14(15-17-19-20-18-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;2*1-2/h2-10,12H,11H2,1H3,(H,17,18,19,20);1-9,14H,10,16H2,(H,17,18,19,20);2*1-2H3/t12-;14-;;/m00../s1
InChIKeyGLOCMTBSZSWUAC-POVVFKOGSA-N
MW589.79 g/mol
LogP7.37
Rot. Bonds8

About ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine

ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine (PubChem CID 158292765) has the molecular formula C35H43N9 and a molecular weight of 589.79 g/mol. Its IUPAC name is ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine.

Molecular Properties

Compound Nameethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine
PubChem CID158292765
Molecular FormulaC35H43N9
Molecular Weight589.79 g/mol
Exact Mass589.36
IUPAC Nameethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine
SMILESCC.CC.C[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1.N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1
InChIInChI=1S/C16H16N4.C15H15N5.2C2H6/c1-12(16-17-19-20-18-16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;16-14(15-17-19-20-18-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;2*1-2/h2-10,12H,11H2,1H3,(H,17,18,19,20);1-9,14H,10,16H2,(H,17,18,19,20);2*1-2H3/t12-;14-;;/m00../s1
InChIKeyGLOCMTBSZSWUAC-POVVFKOGSA-N
XLogP7.37
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.79
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(4-phenylphenoxy)ethyl]-2H-tetrazole
CID 123240955
1-phenyl-4-[1-(4-phenylphenyl)propan-2-yl]benzene
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ethane;5-(1-methoxy-2-phenylethyl)-2H-tetrazole
CID 178128816
N-[2-phenyl-1-(2H-tetrazol-5-yl)ethyl]propan-2-amine
CID 123160214
5-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2H-tetrazole
CID 158021450
1-phenyl-N-[1-(2H-tetrazol-5-yl)ethyl]butan-2-amine
CID 79007809
1-(4-phenylphenyl)butan-2-amine
CID 23591877
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
1-(4-fluorophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]propan-2-amine
CID 114829652
5-(1-benzylsulfanylethyl)-2H-tetrazole
CID 174272780
1-(2H-tetrazol-5-yl)propan-1-amine;hydrochloride
CID 77200970
(2R)-1-(4-phenylphenyl)propan-2-ol
CID 92983269

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine?
The IUPAC name of ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine (CID 158292765) is ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine.
What is the SMILES notation for ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine?
The canonical SMILES for ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine is CC.CC.C[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1.N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1.
What is the InChIKey of ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine?
The InChIKey is GLOCMTBSZSWUAC-POVVFKOGSA-N. The full InChI is InChI=1S/C16H16N4.C15H15N5.2C2H6/c1-12(16-17-19-20-18-16)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14;16-14(15-17-19-20-18-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;2*1-2/h2-10,12H,11H2,1H3,(H,17,18,19,20);1-9,14H,10,16H2,(H,17,18,19,20);2*1-2H3/t12-;14-;;/m00../s1.
What are the key properties of ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine?
ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine has a molecular weight of 589.79 g/mol, XLogP of 7.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(2S)-1-(4-phenylphenyl)propan-2-yl]-2H-tetrazole;(1S)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine is sourced from PubChem (CID 158292765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).