N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine

C14H21ClN2O — CID 63782228

IUPACN-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine
SMILESCN(c1cccc(Cl)c1CCN)C1CCOCC1
InChIInChI=1S/C14H21ClN2O/c1-17(11-6-9-18-10-7-11)14-4-2-3-13(15)12(14)5-8-16/h2-4,11H,5-10,16H2,1H3
InChIKeyQRAWKAXTZQLZLO-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.46
Rot. Bonds4

About N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine

N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine (PubChem CID 63782228) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine.

Molecular Properties

Compound NameN-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine
PubChem CID63782228
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC NameN-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine
SMILESCN(c1cccc(Cl)c1CCN)C1CCOCC1
InChIInChI=1S/C14H21ClN2O/c1-17(11-6-9-18-10-7-11)14-4-2-3-13(15)12(14)5-8-16/h2-4,11H,5-10,16H2,1H3
InChIKeyQRAWKAXTZQLZLO-UHFFFAOYSA-N
XLogP2.46
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine?
The IUPAC name of N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine (CID 63782228) is N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine.
What is the SMILES notation for N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine?
The canonical SMILES for N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine is CN(c1cccc(Cl)c1CCN)C1CCOCC1.
What is the InChIKey of N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine?
The InChIKey is QRAWKAXTZQLZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-17(11-6-9-18-10-7-11)14-4-2-3-13(15)12(14)5-8-16/h2-4,11H,5-10,16H2,1H3.
What are the key properties of N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine?
N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine has a molecular weight of 268.79 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyl)-3-chlorophenyl]-N-methyloxan-4-amine is sourced from PubChem (CID 63782228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).