2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline

C17H20BrFN2 — CID 79697624

IUPAC2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1cc(F)cc(Br)c1)Cc1ccccc1N
InChIInChI=1S/C17H20BrFN2/c1-12(2)21(11-14-5-3-4-6-17(14)20)10-13-7-15(18)9-16(19)8-13/h3-9,12H,10-11,20H2,1-2H3
InChIKeyJMMDWLWWDQHLDM-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.58
Rot. Bonds5

About 2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline

2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline (PubChem CID 79697624) has the molecular formula C17H20BrFN2 and a molecular weight of 351.26 g/mol. Its IUPAC name is 2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
PubChem CID79697624
Molecular FormulaC17H20BrFN2
Molecular Weight351.26 g/mol
Exact Mass350.08
IUPAC Name2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1cc(F)cc(Br)c1)Cc1ccccc1N
InChIInChI=1S/C17H20BrFN2/c1-12(2)21(11-14-5-3-4-6-17(14)20)10-13-7-15(18)9-16(19)8-13/h3-9,12H,10-11,20H2,1-2H3
InChIKeyJMMDWLWWDQHLDM-UHFFFAOYSA-N
XLogP4.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline (CID 79697624) is 2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline is CC(C)N(Cc1cc(F)cc(Br)c1)Cc1ccccc1N.
What is the InChIKey of 2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is JMMDWLWWDQHLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2/c1-12(2)21(11-14-5-3-4-6-17(14)20)10-13-7-15(18)9-16(19)8-13/h3-9,12H,10-11,20H2,1-2H3.
What are the key properties of 2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline has a molecular weight of 351.26 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 79697624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).