N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine

C17H26BrFN2 — CID 62592901

IUPACN-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCN(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C17H26BrFN2/c1-13(2)9-20-10-14-4-3-7-21(11-14)12-15-5-6-16(18)8-17(15)19/h5-6,8,13-14,20H,3-4,7,9-12H2,1-2H3
InChIKeyAWENHJKLDGNREB-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.05
Rot. Bonds6

About N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine

N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62592901) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID62592901
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC NameN-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCN(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C17H26BrFN2/c1-13(2)9-20-10-14-4-3-7-21(11-14)12-15-5-6-16(18)8-17(15)19/h5-6,8,13-14,20H,3-4,7,9-12H2,1-2H3
InChIKeyAWENHJKLDGNREB-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 114849868
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 60644953
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592371
1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 55183140
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915607
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 55081574
N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 107881931
1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910008
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 114849863
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 62581870
N-[[1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592900
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-1-amine
CID 62581106

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine (CID 62592901) is N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1CCCN(Cc2ccc(Br)cc2F)C1.
What is the InChIKey of N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is AWENHJKLDGNREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-13(2)9-20-10-14-4-3-7-21(11-14)12-15-5-6-16(18)8-17(15)19/h5-6,8,13-14,20H,3-4,7,9-12H2,1-2H3.
What are the key properties of N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 357.31 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62592901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).