N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine

C21H27BrNOPS — CID 10766039

IUPACN-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine
SMILESCC1C(C)(C)P(=S)(NCc2cccc(Oc3ccc(Br)cc3)c2)C1(C)C
InChIInChI=1S/C21H27BrNOPS/c1-15-20(2,3)25(26,21(15,4)5)23-14-16-7-6-8-19(13-16)24-18-11-9-17(22)10-12-18/h6-13,15H,14H2,1-5H3,(H,23,26)
InChIKeyGCWCNIWCVGYKES-UHFFFAOYSA-N
MW452.40 g/mol
LogP6.93
Rot. Bonds5

About N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine

N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine (PubChem CID 10766039) has the molecular formula C21H27BrNOPS and a molecular weight of 452.40 g/mol. Its IUPAC name is N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine
PubChem CID10766039
Molecular FormulaC21H27BrNOPS
Molecular Weight452.40 g/mol
Exact Mass451.07
IUPAC NameN-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine
SMILESCC1C(C)(C)P(=S)(NCc2cccc(Oc3ccc(Br)cc3)c2)C1(C)C
InChIInChI=1S/C21H27BrNOPS/c1-15-20(2,3)25(26,21(15,4)5)23-14-16-7-6-8-19(13-16)24-18-11-9-17(22)10-12-18/h6-13,15H,14H2,1-5H3,(H,23,26)
InChIKeyGCWCNIWCVGYKES-UHFFFAOYSA-N
XLogP6.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenoxy)benzaldehyde;ethane
CID 143176303
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CID 12874363
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CID 126117695
[3-(4-methoxyphenoxy)phenyl]methylhydrazine
CID 53425280
N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine
CID 63943681
1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene
CID 3067144
1-[3-(3-bromo-4-fluorophenoxy)phenyl]-N-methylmethanamine
CID 83234561
1-bromo-3-[(3-phenoxyphenyl)methoxymethyl]benzene
CID 67395522
N-[[3-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 63942334
(1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol
CID 102478590
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60690670
3-methyl-N-[(3-phenoxyphenyl)methyl]aniline
CID 86024884

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine?
The IUPAC name of N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine (CID 10766039) is N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine.
What is the SMILES notation for N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine?
The canonical SMILES for N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine is CC1C(C)(C)P(=S)(NCc2cccc(Oc3ccc(Br)cc3)c2)C1(C)C.
What is the InChIKey of N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine?
The InChIKey is GCWCNIWCVGYKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrNOPS/c1-15-20(2,3)25(26,21(15,4)5)23-14-16-7-6-8-19(13-16)24-18-11-9-17(22)10-12-18/h6-13,15H,14H2,1-5H3,(H,23,26).
What are the key properties of N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine?
N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine has a molecular weight of 452.40 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenoxy)phenyl]methyl]-2,2,3,4,4-pentamethyl-1-sulfanylidene-1λ5-phosphetan-1-amine is sourced from PubChem (CID 10766039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).