(1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

C18H24N4O2 — CID 97113438

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
SMILESCN(C)[C@@H](c1ccc2c(c1)OCO2)c1ncnn1C1CCCCC1
InChIInChI=1S/C18H24N4O2/c1-21(2)17(13-8-9-15-16(10-13)24-12-23-15)18-19-11-20-22(18)14-6-4-3-5-7-14/h8-11,14,17H,3-7,12H2,1-2H3/t17-/m0/s1
InChIKeyFJUIVTBXXFMBSB-KRWDZBQOSA-N
MW328.42 g/mol
LogP3.16
Rot. Bonds4

About (1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

(1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine (PubChem CID 97113438) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
PubChem CID97113438
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
SMILESCN(C)[C@@H](c1ccc2c(c1)OCO2)c1ncnn1C1CCCCC1
InChIInChI=1S/C18H24N4O2/c1-21(2)17(13-8-9-15-16(10-13)24-12-23-15)18-19-11-20-22(18)14-6-4-3-5-7-14/h8-11,14,17H,3-7,12H2,1-2H3/t17-/m0/s1
InChIKeyFJUIVTBXXFMBSB-KRWDZBQOSA-N
XLogP3.16
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
CID 97113439
1-(1,3-benzodioxol-5-yl)-1-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
CID 50952980
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
1,3-benzodioxol-5-yl(cycloheptyl)methanamine
CID 82931380
(S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride
CID 171236430
1-(1,3-benzodioxol-5-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106622998
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
3-[[1,3-benzodioxol-5-yl-(1-cyclohexyltetrazol-5-yl)methyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23822118
N-[1-(1,3-benzodioxol-5-yl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314707
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 9437476

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine (CID 97113438) is (1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine is CN(C)[C@@H](c1ccc2c(c1)OCO2)c1ncnn1C1CCCCC1.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine?
The InChIKey is FJUIVTBXXFMBSB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-21(2)17(13-8-9-15-16(10-13)24-12-23-15)18-19-11-20-22(18)14-6-4-3-5-7-14/h8-11,14,17H,3-7,12H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine?
(1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine has a molecular weight of 328.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-5-yl)-1-(2-cyclohexyl-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 97113438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).