2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride

C14H21BrClFN2O — CID 120966440

IUPAC2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride
SMILESCC(CN)(NCCOc1cc(F)cc(Br)c1)C1CC1.Cl
InChIInChI=1S/C14H20BrFN2O.ClH/c1-14(9-17,10-2-3-10)18-4-5-19-13-7-11(15)6-12(16)8-13;/h6-8,10,18H,2-5,9,17H2,1H3;1H
InChIKeyZPEWXZBACGKZPS-UHFFFAOYSA-N
MW367.69 g/mol
LogP3.11
Rot. Bonds7

About 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride

2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride (PubChem CID 120966440) has the molecular formula C14H21BrClFN2O and a molecular weight of 367.69 g/mol. Its IUPAC name is 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride
PubChem CID120966440
Molecular FormulaC14H21BrClFN2O
Molecular Weight367.69 g/mol
Exact Mass366.05
IUPAC Name2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride
SMILESCC(CN)(NCCOc1cc(F)cc(Br)c1)C1CC1.Cl
InChIInChI=1S/C14H20BrFN2O.ClH/c1-14(9-17,10-2-3-10)18-4-5-19-13-7-11(15)6-12(16)8-13;/h6-8,10,18H,2-5,9,17H2,1H3;1H
InChIKeyZPEWXZBACGKZPS-UHFFFAOYSA-N
XLogP3.11
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.69
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
CID 120966485
N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine
CID 81326014
3-(3-bromo-5-fluorophenoxy)-N-ethylpropan-1-amine
CID 81331914
N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 81326242
6-(3-bromo-5-fluorophenoxy)-N-methylhexan-1-amine
CID 81325393
1-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine
CID 120966208
[1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120966074
1-[1-[2-(3-bromo-5-fluorophenoxy)ethyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120966166
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrrolidin-3-amine
CID 120966058
1-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-methylpiperidin-4-ol
CID 119039460
N-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-chloroaniline
CID 81325478

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride?
The IUPAC name of 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride (CID 120966440) is 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride.
What is the SMILES notation for 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride?
The canonical SMILES for 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride is CC(CN)(NCCOc1cc(F)cc(Br)c1)C1CC1.Cl.
What is the InChIKey of 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride?
The InChIKey is ZPEWXZBACGKZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O.ClH/c1-14(9-17,10-2-3-10)18-4-5-19-13-7-11(15)6-12(16)8-13;/h6-8,10,18H,2-5,9,17H2,1H3;1H.
What are the key properties of 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride?
2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride has a molecular weight of 367.69 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120966440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).