N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine

C14H19BrClNO — CID 114105088

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine
SMILESCCC1OCCC1CNCc1cc(Cl)ccc1Br
InChIInChI=1S/C14H19BrClNO/c1-2-14-10(5-6-18-14)8-17-9-11-7-12(16)3-4-13(11)15/h3-4,7,10,14,17H,2,5-6,8-9H2,1H3
InChIKeyXDNHMAOTVGHVBY-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.01
Rot. Bonds5

About N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine

N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine (PubChem CID 114105088) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine
PubChem CID114105088
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine
SMILESCCC1OCCC1CNCc1cc(Cl)ccc1Br
InChIInChI=1S/C14H19BrClNO/c1-2-14-10(5-6-18-14)8-17-9-11-7-12(16)3-4-13(11)15/h3-4,7,10,14,17H,2,5-6,8-9H2,1H3
InChIKeyXDNHMAOTVGHVBY-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine (CID 114105088) is N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine is CCC1OCCC1CNCc1cc(Cl)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine?
The InChIKey is XDNHMAOTVGHVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-2-14-10(5-6-18-14)8-17-9-11-7-12(16)3-4-13(11)15/h3-4,7,10,14,17H,2,5-6,8-9H2,1H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine?
N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine has a molecular weight of 332.67 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-1-(2-ethyloxolan-3-yl)methanamine is sourced from PubChem (CID 114105088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).