N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline

C17H17Cl3N2 — CID 118713778

IUPACN-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline
SMILESClc1ccc(CN(CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H17Cl3N2/c18-14-3-1-12(2-4-14)10-22(11-13-8-21-9-13)15-5-6-16(19)17(20)7-15/h1-7,13,21H,8-11H2
InChIKeyQABBWHVPVTUKOR-UHFFFAOYSA-N
MW355.70 g/mol
LogP4.87
Rot. Bonds5

About N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline

N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline (PubChem CID 118713778) has the molecular formula C17H17Cl3N2 and a molecular weight of 355.70 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline
PubChem CID118713778
Molecular FormulaC17H17Cl3N2
Molecular Weight355.70 g/mol
Exact Mass354.05
IUPAC NameN-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline
SMILESClc1ccc(CN(CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H17Cl3N2/c18-14-3-1-12(2-4-14)10-22(11-13-8-21-9-13)15-5-6-16(19)17(20)7-15/h1-7,13,21H,8-11H2
InChIKeyQABBWHVPVTUKOR-UHFFFAOYSA-N
XLogP4.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline?
The IUPAC name of N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline (CID 118713778) is N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline?
The canonical SMILES for N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline is Clc1ccc(CN(CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline?
The InChIKey is QABBWHVPVTUKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N2/c18-14-3-1-12(2-4-14)10-22(11-13-8-21-9-13)15-5-6-16(19)17(20)7-15/h1-7,13,21H,8-11H2.
What are the key properties of N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline?
N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline has a molecular weight of 355.70 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-3,4-dichloro-N-[(4-chlorophenyl)methyl]aniline is sourced from PubChem (CID 118713778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).