2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine

C13H18BrFN2 — CID 114019822

IUPAC2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine
SMILESCC(CNC1CC1)NCc1cccc(Br)c1F
InChIInChI=1S/C13H18BrFN2/c1-9(7-17-11-5-6-11)16-8-10-3-2-4-12(14)13(10)15/h2-4,9,11,16-17H,5-8H2,1H3
InChIKeyMWNJCUBUSNTZAO-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.82
Rot. Bonds6

About 2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine

2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine (PubChem CID 114019822) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine
PubChem CID114019822
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine
SMILESCC(CNC1CC1)NCc1cccc(Br)c1F
InChIInChI=1S/C13H18BrFN2/c1-9(7-17-11-5-6-11)16-8-10-3-2-4-12(14)13(10)15/h2-4,9,11,16-17H,5-8H2,1H3
InChIKeyMWNJCUBUSNTZAO-UHFFFAOYSA-N
XLogP2.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 70699698
N-[(3-bromo-2-fluorophenyl)methyl]cycloheptanamine
CID 114019817
1-N-cyclopropyl-2-N-[[2-(methylamino)phenyl]methyl]propane-1,2-diamine
CID 106703507
1-N-cyclopropyl-2-N-[(4-fluoro-2-methylphenyl)methyl]propane-1,2-diamine
CID 113407488
2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine
CID 106345422
1-(3-bromo-2-fluorophenyl)-N-methylpropan-2-amine
CID 84737397
N-[4-(2,3-difluorophenyl)-2,3-dimethylbutyl]cyclopropanamine
CID 81015413
N-[[2-(3-bromo-2-fluorophenyl)phenyl]methyl]propan-2-amine
CID 106646431
N-[1-(3-bromo-2-fluorophenyl)ethyl]cyclopropanamine
CID 169245628
N-[4-(2-bromo-5-fluorophenyl)-2,3-dimethylbutyl]cyclopropanamine
CID 81015086
1-(3-bromo-2-fluorophenyl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 174234166
N-[3-(2-bromophenyl)-2-(3-fluorophenyl)propyl]cyclopropanamine
CID 79432897

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine?
The IUPAC name of 2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine (CID 114019822) is 2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine is CC(CNC1CC1)NCc1cccc(Br)c1F.
What is the InChIKey of 2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine?
The InChIKey is MWNJCUBUSNTZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-9(7-17-11-5-6-11)16-8-10-3-2-4-12(14)13(10)15/h2-4,9,11,16-17H,5-8H2,1H3.
What are the key properties of 2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine?
2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine has a molecular weight of 301.20 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine is sourced from PubChem (CID 114019822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).