N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine

C15H21BrFNO — CID 115855854

IUPACN-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1Br)C1CCOCC1
InChIInChI=1S/C15H21BrFNO/c1-2-8-18-15(11-6-9-19-10-7-11)12-4-3-5-13(17)14(12)16/h3-5,11,15,18H,2,6-10H2,1H3
InChIKeyMLAPGGDNQQJGOK-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.06
Rot. Bonds5

About N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine

N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine (PubChem CID 115855854) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
PubChem CID115855854
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC NameN-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1Br)C1CCOCC1
InChIInChI=1S/C15H21BrFNO/c1-2-8-18-15(11-6-9-19-10-7-11)12-4-3-5-13(17)14(12)16/h3-5,11,15,18H,2,6-10H2,1H3
InChIKeyMLAPGGDNQQJGOK-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-2-methylphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115855832
N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856015
N-[oxan-4-yl-[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65334774
1-(2-bromo-3-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115847099
N-[(2,3-dimethoxyphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 105147214
N-[oxan-4-yl-(2-propoxyphenyl)methyl]propan-1-amine
CID 104660281
N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 114887332
N-[(3-ethoxyphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 63935052
N-[(2,3-dichlorophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330313
N-[(4-chloro-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 107993179
[(2-bromo-3-fluorophenyl)-cyclopropylmethyl]hydrazine
CID 105314529
N-[(2,3-difluorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 65330309

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine (CID 115855854) is N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine is CCCNC(c1cccc(F)c1Br)C1CCOCC1.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
The InChIKey is MLAPGGDNQQJGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-2-8-18-15(11-6-9-19-10-7-11)12-4-3-5-13(17)14(12)16/h3-5,11,15,18H,2,6-10H2,1H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine?
N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine has a molecular weight of 330.24 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)-(oxan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115855854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).