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

C15H21ClN2O2 — CID 61169201

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine
SMILESCCN1CCCC(NCc2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C15H21ClN2O2/c1-2-18-5-3-4-12(9-18)17-8-11-6-13(16)15-14(7-11)19-10-20-15/h6-7,12,17H,2-5,8-10H2,1H3
InChIKeyWNSYGJUPPWXIAE-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.64
Rot. Bonds4

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

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine (PubChem CID 61169201) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine
PubChem CID61169201
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine
SMILESCCN1CCCC(NCc2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C15H21ClN2O2/c1-2-18-5-3-4-12(9-18)17-8-11-6-13(16)15-14(7-11)19-10-20-15/h6-7,12,17H,2-5,8-10H2,1H3
InChIKeyWNSYGJUPPWXIAE-UHFFFAOYSA-N
XLogP2.64
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
CID 115626276
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454425
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpiperidin-3-amine
CID 61171948
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 62547412
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43749089
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3S)-1-ethylpiperidin-3-yl]acetamide
CID 124753795
1-ethyl-N-(pyrimidin-5-ylmethyl)piperidin-3-amine
CID 62759751
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine
CID 63360473

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine (CID 61169201) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine is CCN1CCCC(NCc2cc(Cl)c3c(c2)OCO3)C1.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine?
The InChIKey is WNSYGJUPPWXIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-2-18-5-3-4-12(9-18)17-8-11-6-13(16)15-14(7-11)19-10-20-15/h6-7,12,17H,2-5,8-10H2,1H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine has a molecular weight of 296.80 g/mol, XLogP of 2.64, 4 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-ethylpiperidin-3-amine is sourced from PubChem (CID 61169201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).