4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine

C14H21ClN2O3 — CID 106299633

IUPAC4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine
SMILESCOc1ccnc(CNC2(CCl)CCOCC2)c1OC
InChIInChI=1S/C14H21ClN2O3/c1-18-12-3-6-16-11(13(12)19-2)9-17-14(10-15)4-7-20-8-5-14/h3,6,17H,4-5,7-10H2,1-2H3
InChIKeyQGQBHEKMRJYSPX-UHFFFAOYSA-N
MW300.79 g/mol
LogP1.98
Rot. Bonds6

About 4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine

4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine (PubChem CID 106299633) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine
PubChem CID106299633
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine
SMILESCOc1ccnc(CNC2(CCl)CCOCC2)c1OC
InChIInChI=1S/C14H21ClN2O3/c1-18-12-3-6-16-11(13(12)19-2)9-17-14(10-15)4-7-20-8-5-14/h3,6,17H,4-5,7-10H2,1-2H3
InChIKeyQGQBHEKMRJYSPX-UHFFFAOYSA-N
XLogP1.98
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine (CID 106299633) is 4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine is COc1ccnc(CNC2(CCl)CCOCC2)c1OC.
What is the InChIKey of 4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine?
The InChIKey is QGQBHEKMRJYSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-18-12-3-6-16-11(13(12)19-2)9-17-14(10-15)4-7-20-8-5-14/h3,6,17H,4-5,7-10H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine?
4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine has a molecular weight of 300.79 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]oxan-4-amine is sourced from PubChem (CID 106299633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).