[1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine

C14H19BrN2O2 — CID 120773457

IUPAC[1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(Cc2cc(Br)c3c(c2)OCO3)C1
InChIInChI=1S/C14H19BrN2O2/c1-14(7-16)2-3-17(8-14)6-10-4-11(15)13-12(5-10)18-9-19-13/h4-5H,2-3,6-9,16H2,1H3
InChIKeyNNEOHMFVBFHFOU-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.35
Rot. Bonds3

About [1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine

[1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120773457) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is [1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120773457
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name[1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(Cc2cc(Br)c3c(c2)OCO3)C1
InChIInChI=1S/C14H19BrN2O2/c1-14(7-16)2-3-17(8-14)6-10-4-11(15)13-12(5-10)18-9-19-13/h4-5H,2-3,6-9,16H2,1H3
InChIKeyNNEOHMFVBFHFOU-UHFFFAOYSA-N
XLogP2.35
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780984
[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120772351
[1-[(4-bromo-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780404
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120847005
[1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781000
[1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771819
[1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780742
[1-[(3,5-dibromo-2-pyridinyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120781080
[1-[(4-bromo-2-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781223
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780785
[1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120772034

Frequently Asked Questions

What is the IUPAC name of [1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine (CID 120773457) is [1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(Cc2cc(Br)c3c(c2)OCO3)C1.
What is the InChIKey of [1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is NNEOHMFVBFHFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(7-16)2-3-17(8-14)6-10-4-11(15)13-12(5-10)18-9-19-13/h4-5H,2-3,6-9,16H2,1H3.
What are the key properties of [1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
[1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 327.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120773457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).