N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine

C16H23ClN2O2 — CID 43749089

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine
SMILESCC(CN1CCCCC1)NCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H23ClN2O2/c1-12(10-19-5-3-2-4-6-19)18-9-13-7-14(17)16-15(8-13)20-11-21-16/h7-8,12,18H,2-6,9-11H2,1H3
InChIKeyYNKQMMLUIBZRMS-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.03
Rot. Bonds5

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine (PubChem CID 43749089) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine
PubChem CID43749089
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine
SMILESCC(CN1CCCCC1)NCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H23ClN2O2/c1-12(10-19-5-3-2-4-6-19)18-9-13-7-14(17)16-15(8-13)20-11-21-16/h7-8,12,18H,2-6,9-11H2,1H3
InChIKeyYNKQMMLUIBZRMS-UHFFFAOYSA-N
XLogP3.03
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Piperonylpiperazine
CID 94426
2-{4-[(6-Chloro-1,3-benzodioxol-5-yl)methyl]-1-isopropylpiperazin-2-yl}ethanol
CID 16190218
N-(3-chloro-5-ethoxy-4-propoxybenzyl)-1-butanamine hydrochloride
CID 2962384
N-[4-(benzyloxy)-3-chloro-5-ethoxybenzyl]cyclopentanamine hydrochloride
CID 2950681
(3-Chloro-5-ethoxy-4-methoxybenzyl)[(1-ethyl-2-pyrrolidinyl)methyl]amine dihydrochloride
CID 16189718
2-{4-[(6-Chloro-1,3-benzodioxol-5-yl)methyl]-1-cyclopentylpiperazin-2-yl}ethanol
CID 16191142
(4-Allyloxy-3-chloro-5-methoxy-benzyl)-(3-morpholin-4-yl-propyl)-amine
CID 24747095
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145972446
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155557524
N-benzyl-1-(3-chloro-4,5-dimethoxyphenyl)methanamine hydrochloride
CID 2967300
(1S)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylcyclopropan-1-amine
CID 58035537
N-(1,3-benzodioxol-5-ylmethyl)-1,2,5-trimethylpiperidin-4-amine
CID 2950291

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine (CID 43749089) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine is CC(CN1CCCCC1)NCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine?
The InChIKey is YNKQMMLUIBZRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12(10-19-5-3-2-4-6-19)18-9-13-7-14(17)16-15(8-13)20-11-21-16/h7-8,12,18H,2-6,9-11H2,1H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine has a molecular weight of 310.83 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine is sourced from PubChem (CID 43749089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).