3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine

C13H17Cl2N — CID 79451841

IUPAC3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine
SMILESCCCC1(Cc2ccc(Cl)c(Cl)c2)CNC1
InChIInChI=1S/C13H17Cl2N/c1-2-5-13(8-16-9-13)7-10-3-4-11(14)12(15)6-10/h3-4,6,16H,2,5,7-9H2,1H3
InChIKeyNIOWWPBZHMJIGR-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.93
Rot. Bonds4

About 3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine

3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine (PubChem CID 79451841) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine
PubChem CID79451841
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine
SMILESCCCC1(Cc2ccc(Cl)c(Cl)c2)CNC1
InChIInChI=1S/C13H17Cl2N/c1-2-5-13(8-16-9-13)7-10-3-4-11(14)12(15)6-10/h3-4,6,16H,2,5,7-9H2,1H3
InChIKeyNIOWWPBZHMJIGR-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine (CID 79451841) is 3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine is CCCC1(Cc2ccc(Cl)c(Cl)c2)CNC1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine?
The InChIKey is NIOWWPBZHMJIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c1-2-5-13(8-16-9-13)7-10-3-4-11(14)12(15)6-10/h3-4,6,16H,2,5,7-9H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine?
3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine has a molecular weight of 258.19 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-3-propylazetidine is sourced from PubChem (CID 79451841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).