N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine

C15H21BrFNO — CID 106648226

IUPACN-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1F)C1COC(C)C1
InChIInChI=1S/C15H21BrFNO/c1-3-7-18-15(11-8-10(2)19-9-11)12-5-4-6-13(16)14(12)17/h4-6,10-11,15,18H,3,7-9H2,1-2H3
InChIKeyKRMDBWAOWYDHFF-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.05
Rot. Bonds5

About N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine

N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine (PubChem CID 106648226) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
PubChem CID106648226
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1F)C1COC(C)C1
InChIInChI=1S/C15H21BrFNO/c1-3-7-18-15(11-8-10(2)19-9-11)12-5-4-6-13(16)14(12)17/h4-6,10-11,15,18H,3,7-9H2,1-2H3
InChIKeyKRMDBWAOWYDHFF-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 114825362
N-[(5-methyloxolan-3-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 105018423
N-[(5-fluoro-2-methoxyphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 114825145
N-[(2-fluoro-3-methoxyphenyl)-(5-methyloxolan-3-yl)methyl]ethanamine
CID 105025194
N-[(3,5-difluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 115851784
N-[(4-fluoro-2,6-dimethylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 106878990
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106645627
N-[(3-bromo-2-fluorophenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 106645897
N-[(2,3-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]propan-1-amine
CID 104989068
N-[(3,5-dimethylcyclohexyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 104988970
N-[(3-bromo-2-fluorophenyl)-cycloheptylmethyl]ethanamine
CID 106645693
N-[(2-chloro-4-methoxyphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 114825161

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine (CID 106648226) is N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine is CCCNC(c1cccc(Br)c1F)C1COC(C)C1.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine?
The InChIKey is KRMDBWAOWYDHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-3-7-18-15(11-8-10(2)19-9-11)12-5-4-6-13(16)14(12)17/h4-6,10-11,15,18H,3,7-9H2,1-2H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine?
N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine has a molecular weight of 330.24 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106648226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).