(1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine

C19H24Cl2N4O — CID 100619389

IUPAC(1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine
SMILESClc1ccc(C2(CN[C@H](Cn3cncn3)C3CC3)CCOCC2)c(Cl)c1
InChIInChI=1S/C19H24Cl2N4O/c20-15-3-4-16(17(21)9-15)19(5-7-26-8-6-19)11-23-18(14-1-2-14)10-25-13-22-12-24-25/h3-4,9,12-14,18,23H,1-2,5-8,10-11H2/t18-/m1/s1
InChIKeyWDMBGXPAQGCSHJ-GOSISDBHSA-N
MW395.33 g/mol
LogP3.70
Rot. Bonds7

About (1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine

(1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine (PubChem CID 100619389) has the molecular formula C19H24Cl2N4O and a molecular weight of 395.33 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine
PubChem CID100619389
Molecular FormulaC19H24Cl2N4O
Molecular Weight395.33 g/mol
Exact Mass394.13
IUPAC Name(1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine
SMILESClc1ccc(C2(CN[C@H](Cn3cncn3)C3CC3)CCOCC2)c(Cl)c1
InChIInChI=1S/C19H24Cl2N4O/c20-15-3-4-16(17(21)9-15)19(5-7-26-8-6-19)11-23-18(14-1-2-14)10-25-13-22-12-24-25/h3-4,9,12-14,18,23H,1-2,5-8,10-11H2/t18-/m1/s1
InChIKeyWDMBGXPAQGCSHJ-GOSISDBHSA-N
XLogP3.70
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine?
The IUPAC name of (1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine (CID 100619389) is (1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine.
What is the SMILES notation for (1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine?
The canonical SMILES for (1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine is Clc1ccc(C2(CN[C@H](Cn3cncn3)C3CC3)CCOCC2)c(Cl)c1.
What is the InChIKey of (1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine?
The InChIKey is WDMBGXPAQGCSHJ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24Cl2N4O/c20-15-3-4-16(17(21)9-15)19(5-7-26-8-6-19)11-23-18(14-1-2-14)10-25-13-22-12-24-25/h3-4,9,12-14,18,23H,1-2,5-8,10-11H2/t18-/m1/s1.
What are the key properties of (1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine?
(1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine has a molecular weight of 395.33 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopropyl-N-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-2-(1,2,4-triazol-1-yl)ethanamine is sourced from PubChem (CID 100619389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).