N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine

C19H17BrClN3O — CID 34553052

IUPACN-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
SMILESClc1ccccc1-c1nnc(CN(Cc2cccc(Br)c2)C2CC2)o1
InChIInChI=1S/C19H17BrClN3O/c20-14-5-3-4-13(10-14)11-24(15-8-9-15)12-18-22-23-19(25-18)16-6-1-2-7-17(16)21/h1-7,10,15H,8-9,11-12H2
InChIKeySIDIOIQTYNOAMG-UHFFFAOYSA-N
MW418.72 g/mol
LogP5.32
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine

N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine (PubChem CID 34553052) has the molecular formula C19H17BrClN3O and a molecular weight of 418.72 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
PubChem CID34553052
Molecular FormulaC19H17BrClN3O
Molecular Weight418.72 g/mol
Exact Mass417.02
IUPAC NameN-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
SMILESClc1ccccc1-c1nnc(CN(Cc2cccc(Br)c2)C2CC2)o1
InChIInChI=1S/C19H17BrClN3O/c20-14-5-3-4-13(10-14)11-24(15-8-9-15)12-18-22-23-19(25-18)16-6-1-2-7-17(16)21/h1-7,10,15H,8-9,11-12H2
InChIKeySIDIOIQTYNOAMG-UHFFFAOYSA-N
XLogP5.32
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[[(3R)-oxolan-3-yl]methyl]cyclopropanamine
CID 94828168
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-ethylpyrrolidin-3-amine
CID 63300120
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]ethanol
CID 61068997
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-fluorobenzenesulfonamide
CID 24556156
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 8011669
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylbenzamide
CID 4806431
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-(dimethylamino)benzamide
CID 16557614
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylpiperidin-3-amine
CID 63643027
3,4,5,6-tetrachloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyridine-2-carboxamide
CID 16557654
3-bromo-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319675
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3,4-dimethoxybenzamide
CID 16557620
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,3-dimethylaniline
CID 45106047

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine (CID 34553052) is N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine is Clc1ccccc1-c1nnc(CN(Cc2cccc(Br)c2)C2CC2)o1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is SIDIOIQTYNOAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O/c20-14-5-3-4-13(10-14)11-24(15-8-9-15)12-18-22-23-19(25-18)16-6-1-2-7-17(16)21/h1-7,10,15H,8-9,11-12H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 418.72 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 34553052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).