2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline

C14H14BrFN2 — CID 66418834

IUPAC2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline
SMILESNc1ccccc1CNCc1cc(Br)ccc1F
InChIInChI=1S/C14H14BrFN2/c15-12-5-6-13(16)11(7-12)9-18-8-10-3-1-2-4-14(10)17/h1-7,18H,8-9,17H2
InChIKeyMWBSBVRVTCKRTB-UHFFFAOYSA-N
MW309.18 g/mol
LogP3.46
Rot. Bonds4

About 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline

2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline (PubChem CID 66418834) has the molecular formula C14H14BrFN2 and a molecular weight of 309.18 g/mol. Its IUPAC name is 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline
PubChem CID66418834
Molecular FormulaC14H14BrFN2
Molecular Weight309.18 g/mol
Exact Mass308.03
IUPAC Name2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline
SMILESNc1ccccc1CNCc1cc(Br)ccc1F
InChIInChI=1S/C14H14BrFN2/c15-12-5-6-13(16)11(7-12)9-18-8-10-3-1-2-4-14(10)17/h1-7,18H,8-9,17H2
InChIKeyMWBSBVRVTCKRTB-UHFFFAOYSA-N
XLogP3.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-difluorophenyl)methanamine
CID 61301397
1-(5-bromo-2-fluorophenyl)-N-(hydrazinylmethyl)methanamine
CID 115260847
N-[(5-bromo-2-chlorophenyl)methyl]-1-(2-fluorophenyl)methanamine
CID 103792327
4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol
CID 61299654
1-(5-bromo-2-fluorophenyl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 55193888
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
N-[(5-bromo-2-fluorophenyl)methyl]aniline;hydrochloride
CID 47023745
1-(5-bromo-2-fluorophenyl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 63453864
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-fluorophenol
CID 103948044
3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine
CID 61299854
2-amino-4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]benzamide
CID 79722261

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline?
The IUPAC name of 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline (CID 66418834) is 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline.
What is the SMILES notation for 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline?
The canonical SMILES for 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline is Nc1ccccc1CNCc1cc(Br)ccc1F.
What is the InChIKey of 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline?
The InChIKey is MWBSBVRVTCKRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2/c15-12-5-6-13(16)11(7-12)9-18-8-10-3-1-2-4-14(10)17/h1-7,18H,8-9,17H2.
What are the key properties of 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline?
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline has a molecular weight of 309.18 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline is sourced from PubChem (CID 66418834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).