N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride

C15H22BrClF2N2 — CID 120835456

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
SMILESCCCN(Cc1c(F)ccc(Br)c1F)C1CCNCC1.Cl
InChIInChI=1S/C15H21BrF2N2.ClH/c1-2-9-20(11-5-7-19-8-6-11)10-12-14(17)4-3-13(16)15(12)18;/h3-4,11,19H,2,5-10H2,1H3;1H
InChIKeySMGTUBFHIHVLMK-UHFFFAOYSA-N
MW383.71 g/mol
LogP4.11
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride (PubChem CID 120835456) has the molecular formula C15H22BrClF2N2 and a molecular weight of 383.71 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
PubChem CID120835456
Molecular FormulaC15H22BrClF2N2
Molecular Weight383.71 g/mol
Exact Mass382.06
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
SMILESCCCN(Cc1c(F)ccc(Br)c1F)C1CCNCC1.Cl
InChIInChI=1S/C15H21BrF2N2.ClH/c1-2-9-20(11-5-7-19-8-6-11)10-12-14(17)4-3-13(16)15(12)18;/h3-4,11,19H,2,5-10H2,1H3;1H
InChIKeySMGTUBFHIHVLMK-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.71
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 106264854
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 114165846
N-[(2-bromo-5-fluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 119933025
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylcyclopropanamine
CID 106268507
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
CID 106272497
N-[(2-bromo-4-fluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 119932804
2-[(3-bromo-2,6-difluorophenyl)methyl-cyclopentylamino]ethanol
CID 114166335
N-[(2-bromo-4-fluorophenyl)methyl]-N-propylpiperidin-4-amine
CID 60806488
N-[(2-bromophenyl)methyl]-N-propylpiperidin-4-amine
CID 54923407
N-[(4-bromo-3-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 81436109
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106264936
N-[(5-bromo-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300946

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride (CID 120835456) is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride is CCCN(Cc1c(F)ccc(Br)c1F)C1CCNCC1.Cl.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride?
The InChIKey is SMGTUBFHIHVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF2N2.ClH/c1-2-9-20(11-5-7-19-8-6-11)10-12-14(17)4-3-13(16)15(12)18;/h3-4,11,19H,2,5-10H2,1H3;1H.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride?
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride has a molecular weight of 383.71 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 120835456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).