3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline

C12H13Cl2NO — CID 62064185

IUPAC3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
SMILESClc1ccc(NCC2CCC=CO2)cc1Cl
InChIInChI=1S/C12H13Cl2NO/c13-11-5-4-9(7-12(11)14)15-8-10-3-1-2-6-16-10/h2,4-7,10,15H,1,3,8H2
InChIKeyRKWVJLGPUOZNCV-UHFFFAOYSA-N
MW258.15 g/mol
LogP4.10
Rot. Bonds3

About 3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline

3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline (PubChem CID 62064185) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline.

Molecular Properties

Compound Name3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
PubChem CID62064185
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
SMILESClc1ccc(NCC2CCC=CO2)cc1Cl
InChIInChI=1S/C12H13Cl2NO/c13-11-5-4-9(7-12(11)14)15-8-10-3-1-2-6-16-10/h2,4-7,10,15H,1,3,8H2
InChIKeyRKWVJLGPUOZNCV-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline?
The IUPAC name of 3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline (CID 62064185) is 3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline.
What is the SMILES notation for 3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline?
The canonical SMILES for 3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline is Clc1ccc(NCC2CCC=CO2)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline?
The InChIKey is RKWVJLGPUOZNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c13-11-5-4-9(7-12(11)14)15-8-10-3-1-2-6-16-10/h2,4-7,10,15H,1,3,8H2.
What are the key properties of 3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline?
3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline has a molecular weight of 258.15 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline is sourced from PubChem (CID 62064185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).