[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C13H19BrClFN2 — CID 120772351

IUPAC[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2cc(F)cc(Br)c2)C1.Cl
InChIInChI=1S/C13H18BrFN2.ClH/c1-13(8-16)2-3-17(9-13)7-10-4-11(14)6-12(15)5-10;/h4-6H,2-3,7-9,16H2,1H3;1H
InChIKeySECFCSWVJJMRPO-UHFFFAOYSA-N
MW337.66 g/mol
LogP3.18
Rot. Bonds3

About [1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120772351) has the molecular formula C13H19BrClFN2 and a molecular weight of 337.66 g/mol. Its IUPAC name is [1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120772351
Molecular FormulaC13H19BrClFN2
Molecular Weight337.66 g/mol
Exact Mass336.04
IUPAC Name[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2cc(F)cc(Br)c2)C1.Cl
InChIInChI=1S/C13H18BrFN2.ClH/c1-13(8-16)2-3-17(9-13)7-10-4-11(14)6-12(15)5-10;/h4-6H,2-3,7-9,16H2,1H3;1H
InChIKeySECFCSWVJJMRPO-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120772034
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780785
[1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771819
[1-[(4-bromo-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780404
[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120847005
[1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780449
[1-[(4-bromo-2-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781223
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780984
[1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773457
[1-[(4-tert-butylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771872
[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781196
[1-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781185

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120772351) is [1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(Cc2cc(F)cc(Br)c2)C1.Cl.
What is the InChIKey of [1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is SECFCSWVJJMRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2.ClH/c1-13(8-16)2-3-17(9-13)7-10-4-11(14)6-12(15)5-10;/h4-6H,2-3,7-9,16H2,1H3;1H.
What are the key properties of [1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 337.66 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120772351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).