N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline

C17H18Cl2N2 — CID 118713776

IUPACN-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline
SMILESClc1ccc(N(Cc2ccccc2)CC2CNC2)cc1Cl
InChIInChI=1S/C17H18Cl2N2/c18-16-7-6-15(8-17(16)19)21(12-14-9-20-10-14)11-13-4-2-1-3-5-13/h1-8,14,20H,9-12H2
InChIKeyUJPJRVGAMRAGHJ-UHFFFAOYSA-N
MW321.25 g/mol
LogP4.22
Rot. Bonds5

About N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline

N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline (PubChem CID 118713776) has the molecular formula C17H18Cl2N2 and a molecular weight of 321.25 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline
PubChem CID118713776
Molecular FormulaC17H18Cl2N2
Molecular Weight321.25 g/mol
Exact Mass320.08
IUPAC NameN-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline
SMILESClc1ccc(N(Cc2ccccc2)CC2CNC2)cc1Cl
InChIInChI=1S/C17H18Cl2N2/c18-16-7-6-15(8-17(16)19)21(12-14-9-20-10-14)11-13-4-2-1-3-5-13/h1-8,14,20H,9-12H2
InChIKeyUJPJRVGAMRAGHJ-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(azetidin-3-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-phenoxyaniline
CID 142725307
4-[(N-benzyl-3,4-dichloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67271981
N,N-dibenzyl-3-chloro-4-[2-chloro-4-(dibenzylamino)phenyl]aniline
CID 71724240
N-[(3,4-dichlorophenyl)methyl]-N-phenylazetidin-3-amine
CID 142720768
N-(3,4-dichlorophenyl)-N-(naphthalen-2-ylmethyl)azetidin-3-amine
CID 118713766
N-benzyl-4-bromo-N-(piperidin-4-ylmethyl)aniline;hydrochloride
CID 90018953
1-(azetidin-3-yl)-N-benzyl-N-[(2-fluorophenyl)methyl]methanamine
CID 142725284
N-(azetidin-3-ylmethyl)-N-[(4-chlorophenyl)methyl]-2,4-dimethylaniline
CID 142725332
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-chloro-N-[[3-[(dimethylamino)methyl]phenyl]methyl]aniline
CID 11648037
N-[[3-(aminomethyl)phenyl]methyl]-N-[[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl]-4-chloroaniline
CID 59272162
[4-[[benzyl-[(3,4-dichlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 142934507
N'-benzyl-N'-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 39373844

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline?
The IUPAC name of N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline (CID 118713776) is N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline?
The canonical SMILES for N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline is Clc1ccc(N(Cc2ccccc2)CC2CNC2)cc1Cl.
What is the InChIKey of N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline?
The InChIKey is UJPJRVGAMRAGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2/c18-16-7-6-15(8-17(16)19)21(12-14-9-20-10-14)11-13-4-2-1-3-5-13/h1-8,14,20H,9-12H2.
What are the key properties of N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline?
N-(azetidin-3-ylmethyl)-N-benzyl-3,4-dichloroaniline has a molecular weight of 321.25 g/mol, XLogP of 4.22, 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)-N-benzyl-3,4-dichloroaniline is sourced from PubChem (CID 118713776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).