N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine

C14H19BrFNO — CID 47646762

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCCN(Cc1ccc(F)cc1Br)CC1CCCO1
InChIInChI=1S/C14H19BrFNO/c1-2-17(10-13-4-3-7-18-13)9-11-5-6-12(16)8-14(11)15/h5-6,8,13H,2-4,7,9-10H2,1H3
InChIKeySIHUEKPNTIAOKF-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.59
Rot. Bonds5

About N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine

N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 47646762) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID47646762
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCCN(Cc1ccc(F)cc1Br)CC1CCCO1
InChIInChI=1S/C14H19BrFNO/c1-2-17(10-13-4-3-7-18-13)9-11-5-6-12(16)8-14(11)15/h5-6,8,13H,2-4,7,9-10H2,1H3
InChIKeySIHUEKPNTIAOKF-UHFFFAOYSA-N
XLogP3.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-4-fluoroaniline
CID 61433507
N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383462
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-methoxyaniline
CID 107208296
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383461
3-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458511
2-[ethyl(oxolan-2-ylmethyl)amino]-1-(4-fluoro-2-methylphenyl)ethanol
CID 111565145
N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818450
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167895372
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 43458835

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine (CID 47646762) is N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine is CCN(Cc1ccc(F)cc1Br)CC1CCCO1.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is SIHUEKPNTIAOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-2-17(10-13-4-3-7-18-13)9-11-5-6-12(16)8-14(11)15/h5-6,8,13H,2-4,7,9-10H2,1H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 316.21 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 47646762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).