3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline

C15H20ClNO2 — CID 55030643

IUPAC3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline
SMILESCCCOc1ccc(NCC2CCC=CO2)cc1Cl
InChIInChI=1S/C15H20ClNO2/c1-2-8-19-15-7-6-12(10-14(15)16)17-11-13-5-3-4-9-18-13/h4,6-7,9-10,13,17H,2-3,5,8,11H2,1H3
InChIKeyZZMCXSVGHDDGAO-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.23
Rot. Bonds6

About 3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline

3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline (PubChem CID 55030643) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline
PubChem CID55030643
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline
SMILESCCCOc1ccc(NCC2CCC=CO2)cc1Cl
InChIInChI=1S/C15H20ClNO2/c1-2-8-19-15-7-6-12(10-14(15)16)17-11-13-5-3-4-9-18-13/h4,6-7,9-10,13,17H,2-3,5,8,11H2,1H3
InChIKeyZZMCXSVGHDDGAO-UHFFFAOYSA-N
XLogP4.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 62064185
4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 107619335
3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline
CID 79707222
2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid
CID 62065988
3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline
CID 62066734
3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline
CID 82835543
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-(2-methoxyethoxy)aniline
CID 55030880
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propan-2-yloxyaniline
CID 62064376
5-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylisoindole-1,3-dione
CID 62064873
3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline
CID 79707140
5-(3,4-dihydro-2H-pyran-2-ylmethylamino)-1-ethylpyridin-2-one
CID 62064416

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline?
The IUPAC name of 3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline (CID 55030643) is 3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline is CCCOc1ccc(NCC2CCC=CO2)cc1Cl.
What is the InChIKey of 3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline?
The InChIKey is ZZMCXSVGHDDGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-8-19-15-7-6-12(10-14(15)16)17-11-13-5-3-4-9-18-13/h4,6-7,9-10,13,17H,2-3,5,8,11H2,1H3.
What are the key properties of 3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline?
3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline has a molecular weight of 281.78 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline is sourced from PubChem (CID 55030643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).