N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine

C15H22BrFN2 — CID 107951107

IUPACN-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
SMILESFc1c(Br)cccc1CNCCCN1CCCCC1
InChIInChI=1S/C15H22BrFN2/c16-14-7-4-6-13(15(14)17)12-18-8-5-11-19-9-2-1-3-10-19/h4,6-7,18H,1-3,5,8-12H2
InChIKeyWRVYWYSVMHGGCD-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.55
Rot. Bonds6

About N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine

N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine (PubChem CID 107951107) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
PubChem CID107951107
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC NameN-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
SMILESFc1c(Br)cccc1CNCCCN1CCCCC1
InChIInChI=1S/C15H22BrFN2/c16-14-7-4-6-13(15(14)17)12-18-8-5-11-19-9-2-1-3-10-19/h4,6-7,18H,1-3,5,8-12H2
InChIKeyWRVYWYSVMHGGCD-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039
2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 112606300
N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227
N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107096728
N-[(2,6-difluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657757
N-[(2,4-dibromophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 107938811
N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 107951105
N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine
CID 115230560
N-[(2-methyl-3-pyridinyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112689529
3-pyrrolidin-1-yl-N-(quinoxalin-5-ylmethyl)propan-1-amine
CID 104614273
N-(1H-indol-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 62999922
N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine (CID 107951107) is N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine is Fc1c(Br)cccc1CNCCCN1CCCCC1.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine?
The InChIKey is WRVYWYSVMHGGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c16-14-7-4-6-13(15(14)17)12-18-8-5-11-19-9-2-1-3-10-19/h4,6-7,18H,1-3,5,8-12H2.
What are the key properties of N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine?
N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine has a molecular weight of 329.26 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine is sourced from PubChem (CID 107951107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).