N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine

C17H26N2O2 — CID 43583711

IUPACN-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCN(CCCNCc2cccc3c2OCO3)CC1
InChIInChI=1S/C17H26N2O2/c1-14-6-10-19(11-7-14)9-3-8-18-12-15-4-2-5-16-17(15)21-13-20-16/h2,4-5,14,18H,3,6-13H2,1H3
InChIKeyQXBYLYCGZAZQCV-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.63
Rot. Bonds6

About N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine

N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine (PubChem CID 43583711) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
PubChem CID43583711
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCN(CCCNCc2cccc3c2OCO3)CC1
InChIInChI=1S/C17H26N2O2/c1-14-6-10-19(11-7-14)9-3-8-18-12-15-4-2-5-16-17(15)21-13-20-16/h2,4-5,14,18H,3,6-13H2,1H3
InChIKeyQXBYLYCGZAZQCV-UHFFFAOYSA-N
XLogP2.63
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 114487249
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-[(2,6-difluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679814
N-(1-benzothiophen-3-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 60705100
3-(4-methylpiperidin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 28680024
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylpiperidin-1-amine
CID 83007219
(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95275018
5-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
CID 103859505
N-[(3-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679808
1,3-dimethyl-5-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrimidine-2,4-dione
CID 119126550
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
3-(4-methylpiperidin-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 43663301

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine (CID 43583711) is N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine is CC1CCN(CCCNCc2cccc3c2OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine?
The InChIKey is QXBYLYCGZAZQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14-6-10-19(11-7-14)9-3-8-18-12-15-4-2-5-16-17(15)21-13-20-16/h2,4-5,14,18H,3,6-13H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine?
N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine has a molecular weight of 290.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine is sourced from PubChem (CID 43583711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).