1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine

C17H18BrClN2 — CID 135174816

IUPAC1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine
SMILESClc1ccc(-c2cccc(CNCC3CNC3)c2)c(Br)c1
InChIInChI=1S/C17H18BrClN2/c18-17-7-15(19)4-5-16(17)14-3-1-2-12(6-14)8-20-9-13-10-21-11-13/h1-7,13,20-21H,8-11H2
InChIKeyZNTPOCYFTISSKJ-UHFFFAOYSA-N
MW365.70 g/mol
LogP4.08
Rot. Bonds5

About 1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine

1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine (PubChem CID 135174816) has the molecular formula C17H18BrClN2 and a molecular weight of 365.70 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine
PubChem CID135174816
Molecular FormulaC17H18BrClN2
Molecular Weight365.70 g/mol
Exact Mass364.03
IUPAC Name1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine
SMILESClc1ccc(-c2cccc(CNCC3CNC3)c2)c(Br)c1
InChIInChI=1S/C17H18BrClN2/c18-17-7-15(19)4-5-16(17)14-3-1-2-12(6-14)8-20-9-13-10-21-11-13/h1-7,13,20-21H,8-11H2
InChIKeyZNTPOCYFTISSKJ-UHFFFAOYSA-N
XLogP4.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.70
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135174667
3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine
CID 157180575
1-(azetidin-3-yl)-N-[[3-(4-chlorophenoxy)phenyl]methyl]methanamine
CID 135164635
N-[(3-chlorophenyl)methyl]-1-[(3S)-piperidin-3-yl]methanamine
CID 95731896
4-[[(3-chlorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962488
1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine
CID 135164671
N-[(3-pyrimidin-5-ylphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 155958402
(3S,5R)-5-[[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenyl]methylamino]methyl]pyrrolidin-3-amine
CID 135164722
(2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol
CID 11097212
1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine
CID 135164649
N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine
CID 135174217
[3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium
CID 135164753

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine (CID 135174816) is 1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine is Clc1ccc(-c2cccc(CNCC3CNC3)c2)c(Br)c1.
What is the InChIKey of 1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine?
The InChIKey is ZNTPOCYFTISSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN2/c18-17-7-15(19)4-5-16(17)14-3-1-2-12(6-14)8-20-9-13-10-21-11-13/h1-7,13,20-21H,8-11H2.
What are the key properties of 1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine?
1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine has a molecular weight of 365.70 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine is sourced from PubChem (CID 135174816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).