N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine

C13H18ClNO — CID 115655135

IUPACN-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1ccc(Cl)cc1)C1CCOC1
InChIInChI=1S/C13H18ClNO/c1-10(12-6-7-16-9-12)15-8-11-2-4-13(14)5-3-11/h2-5,10,12,15H,6-9H2,1H3
InChIKeyHTLIZLDWRKYORJ-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.85
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine

N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine (PubChem CID 115655135) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
PubChem CID115655135
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1ccc(Cl)cc1)C1CCOC1
InChIInChI=1S/C13H18ClNO/c1-10(12-6-7-16-9-12)15-8-11-2-4-13(14)5-3-11/h2-5,10,12,15H,6-9H2,1H3
InChIKeyHTLIZLDWRKYORJ-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655120
N-[(4-chlorophenyl)methyl]-1-cyclopropylethanamine
CID 43183248
N-[(4-butoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655195
N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115660141
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxolan-3-yl)ethanamine
CID 115655111
N-[(4-ethylphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769025
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 113243362
N-benzyl-1-(oxan-3-yl)ethanamine
CID 130667431
N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769034
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655306
2-[4-[[1-(oxolan-3-yl)ethylamino]methyl]phenoxy]acetamide
CID 115655301
1-(oxolan-3-yl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 103700538

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine (CID 115655135) is N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine is CC(NCc1ccc(Cl)cc1)C1CCOC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The InChIKey is HTLIZLDWRKYORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10(12-6-7-16-9-12)15-8-11-2-4-13(14)5-3-11/h2-5,10,12,15H,6-9H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine has a molecular weight of 239.75 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 115655135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).