(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol

C17H26N2O3 — CID 95275018

IUPAC(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCC(CNCc2cccc3c2OCO3)CC1
InChIInChI=1S/C17H26N2O3/c1-13(20)11-19-7-5-14(6-8-19)9-18-10-15-3-2-4-16-17(15)22-12-21-16/h2-4,13-14,18,20H,5-12H2,1H3/t13-/m0/s1
InChIKeyOHIDYLPFSOFQHL-ZDUSSCGKSA-N
MW306.41 g/mol
LogP1.60
Rot. Bonds6

About (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol

(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol (PubChem CID 95275018) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
PubChem CID95275018
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCC(CNCc2cccc3c2OCO3)CC1
InChIInChI=1S/C17H26N2O3/c1-13(20)11-19-7-5-14(6-8-19)9-18-10-15-3-2-4-16-17(15)22-12-21-16/h2-4,13-14,18,20H,5-12H2,1H3/t13-/m0/s1
InChIKeyOHIDYLPFSOFQHL-ZDUSSCGKSA-N
XLogP1.60
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol with MolForge

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855681
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
(2R)-1-[4-[[(2-methyl-3-pyridinyl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95274150
(2S)-1-[4-[[(2-ethoxyphenyl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95273065
N-(1,3-benzodioxol-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 60957592
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
(2R)-1-[4-[[(4-methoxynaphthalen-1-yl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95335411
(2S)-1-[4-[[(4-methoxynaphthalen-1-yl)methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95335410
N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131932
2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
CID 55172551
N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 43583711
2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol (CID 95275018) is (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol is C[C@H](O)CN1CCC(CNCc2cccc3c2OCO3)CC1.
What is the InChIKey of (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol?
The InChIKey is OHIDYLPFSOFQHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13(20)11-19-7-5-14(6-8-19)9-18-10-15-3-2-4-16-17(15)22-12-21-16/h2-4,13-14,18,20H,5-12H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol?
(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol has a molecular weight of 306.41 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 95275018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).