N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine

C16H22ClNO2 — CID 115953760

IUPACN-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine
SMILESClc1cccc(CNC2CC2)c1OCCC1CCCO1
InChIInChI=1S/C16H22ClNO2/c17-15-5-1-3-12(11-18-13-6-7-13)16(15)20-10-8-14-4-2-9-19-14/h1,3,5,13-14,18H,2,4,6-11H2
InChIKeyJLLSZAAIJDGIBI-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.54
Rot. Bonds7

About N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine

N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine (PubChem CID 115953760) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine
PubChem CID115953760
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine
SMILESClc1cccc(CNC2CC2)c1OCCC1CCCO1
InChIInChI=1S/C16H22ClNO2/c17-15-5-1-3-12(11-18-13-6-7-13)16(15)20-10-8-14-4-2-9-19-14/h1,3,5,13-14,18H,2,4,6-11H2
InChIKeyJLLSZAAIJDGIBI-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanamine
CID 112607668
3-chloro-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 107716147
[3-chloro-2-[3-(oxolan-2-yl)propoxy]phenyl]methanol
CID 112612609
2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane
CID 112613783
N-[[3-chloro-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115954695
1-[3-chloro-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608637
N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158931
2-[2-[2-(chloromethyl)-6-fluorophenoxy]ethyl]oxolane
CID 112613659
N-[[3-ethoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 65158829
3-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]propane-1,2-diol
CID 112609889
N-[[3-[3-(oxolan-2-yl)propoxy]phenyl]methyl]cyclopropanamine
CID 65158588
N-[[3-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 115953820

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine (CID 115953760) is N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine is Clc1cccc(CNC2CC2)c1OCCC1CCCO1.
What is the InChIKey of N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine?
The InChIKey is JLLSZAAIJDGIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c17-15-5-1-3-12(11-18-13-6-7-13)16(15)20-10-8-14-4-2-9-19-14/h1,3,5,13-14,18H,2,4,6-11H2.
What are the key properties of N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine?
N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine has a molecular weight of 295.81 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 115953760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).