N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine

C17H17BrClNO — CID 171934632

IUPACN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine
SMILESClc1c(Br)cccc1-c1ccc(CNC2CCOC2)cc1
InChIInChI=1S/C17H17BrClNO/c18-16-3-1-2-15(17(16)19)13-6-4-12(5-7-13)10-20-14-8-9-21-11-14/h1-7,14,20H,8-11H2
InChIKeyPTXBSLJOXFQWHT-UHFFFAOYSA-N
MW366.69 g/mol
LogP4.65
Rot. Bonds4

About N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine

N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine (PubChem CID 171934632) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine
PubChem CID171934632
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC NameN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine
SMILESClc1c(Br)cccc1-c1ccc(CNC2CCOC2)cc1
InChIInChI=1S/C17H17BrClNO/c18-16-3-1-2-15(17(16)19)13-6-4-12(5-7-13)10-20-14-8-9-21-11-14/h1-7,14,20H,8-11H2
InChIKeyPTXBSLJOXFQWHT-UHFFFAOYSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.69
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine?
The IUPAC name of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine (CID 171934632) is N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine.
What is the SMILES notation for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine?
The canonical SMILES for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine is Clc1c(Br)cccc1-c1ccc(CNC2CCOC2)cc1.
What is the InChIKey of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine?
The InChIKey is PTXBSLJOXFQWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c18-16-3-1-2-15(17(16)19)13-6-4-12(5-7-13)10-20-14-8-9-21-11-14/h1-7,14,20H,8-11H2.
What are the key properties of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine?
N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine has a molecular weight of 366.69 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]oxolan-3-amine is sourced from PubChem (CID 171934632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).