1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine

C14H20ClNO — CID 54906920

IUPAC1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCCOC1)c1ccccc1Cl
InChIInChI=1S/C14H20ClNO/c1-11(13-6-2-3-7-14(13)15)16-9-12-5-4-8-17-10-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3
InChIKeyPNPBDHFNNWNTJN-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.42
Rot. Bonds4

About 1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine

1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine (PubChem CID 54906920) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine
PubChem CID54906920
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCCOC1)c1ccccc1Cl
InChIInChI=1S/C14H20ClNO/c1-11(13-6-2-3-7-14(13)15)16-9-12-5-4-8-17-10-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3
InChIKeyPNPBDHFNNWNTJN-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine (CID 54906920) is 1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine is CC(NCC1CCCOC1)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine?
The InChIKey is PNPBDHFNNWNTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11(13-6-2-3-7-14(13)15)16-9-12-5-4-8-17-10-12/h2-3,6-7,11-12,16H,4-5,8-10H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine?
1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine has a molecular weight of 253.77 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-(oxan-3-ylmethyl)ethanamine is sourced from PubChem (CID 54906920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).