4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline

C17H20BrFN2 — CID 43460126

IUPAC4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(N)cc1)Cc1cc(Br)ccc1F
InChIInChI=1S/C17H20BrFN2/c1-12(2)21(10-13-3-6-16(20)7-4-13)11-14-9-15(18)5-8-17(14)19/h3-9,12H,10-11,20H2,1-2H3
InChIKeyJGOHEWPWASSYJY-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.58
Rot. Bonds5

About 4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline

4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline (PubChem CID 43460126) has the molecular formula C17H20BrFN2 and a molecular weight of 351.26 g/mol. Its IUPAC name is 4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
PubChem CID43460126
Molecular FormulaC17H20BrFN2
Molecular Weight351.26 g/mol
Exact Mass350.08
IUPAC Name4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(N)cc1)Cc1cc(Br)ccc1F
InChIInChI=1S/C17H20BrFN2/c1-12(2)21(10-13-3-6-16(20)7-4-13)11-14-9-15(18)5-8-17(14)19/h3-9,12H,10-11,20H2,1-2H3
InChIKeyJGOHEWPWASSYJY-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 59540436
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 80670345
4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43458293
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270
[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213240
3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996548
3-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43457980
4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline
CID 60921385
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303307
4-(4-aminophenyl)-1-(5-bromo-2-fluorophenyl)butan-2-one
CID 116605593
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
2-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460424

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline (CID 43460126) is 4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline is CC(C)N(Cc1ccc(N)cc1)Cc1cc(Br)ccc1F.
What is the InChIKey of 4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is JGOHEWPWASSYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2/c1-12(2)21(10-13-3-6-16(20)7-4-13)11-14-9-15(18)5-8-17(14)19/h3-9,12H,10-11,20H2,1-2H3.
What are the key properties of 4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline?
4-[[(5-bromo-2-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 4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 43460126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).