N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine

C14H21BrFNO — CID 103775939

IUPACN-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO/c1-10(2)18-8-4-7-17-11(3)13-6-5-12(16)9-14(13)15/h5-6,9-11,17H,4,7-8H2,1-3H3
InChIKeyHVSQKGRWWWPSRP-UHFFFAOYSA-N
MW318.23 g/mol
LogP4.05
Rot. Bonds7

About N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine

N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 103775939) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID103775939
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC NameN-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO/c1-10(2)18-8-4-7-17-11(3)13-6-5-12(16)9-14(13)15/h5-6,9-11,17H,4,7-8H2,1-3H3
InChIKeyHVSQKGRWWWPSRP-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 103775462
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-propan-2-yloxybutan-1-amine
CID 102613420
4-[2-[1-(2-bromo-4-fluorophenyl)ethylamino]ethyl]phenol
CID 103779130
1-(2-bromo-4-fluorophenyl)-N-(2-ethylsulfinylethyl)ethanamine
CID 103783157
1-(2-bromo-4-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106259760
ethyl 3-[1-(2-bromo-4-fluorophenyl)ethylamino]propanoate
CID 114068380
1-(2-bromo-4-fluorophenyl)-N-[2-(5-bromothiophen-2-yl)ethyl]ethanamine
CID 106043231
N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 115704341
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 103902539

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine (CID 103775939) is N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNC(C)c1ccc(F)cc1Br.
What is the InChIKey of N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is HVSQKGRWWWPSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-10(2)18-8-4-7-17-11(3)13-6-5-12(16)9-14(13)15/h5-6,9-11,17H,4,7-8H2,1-3H3.
What are the key properties of N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 103775939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).