[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C16H24BrClN2O2 — CID 120780984

IUPAC[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2cc(Br)c3c(c2)OCCCO3)C1.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-16(10-18)3-4-19(11-16)9-12-7-13(17)15-14(8-12)20-5-2-6-21-15;/h7-8H,2-6,9-11,18H2,1H3;1H
InChIKeyRTYPLSRQYQSWJO-UHFFFAOYSA-N
MW391.74 g/mol
LogP3.20
Rot. Bonds3

About [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120780984) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120780984
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC Name[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2cc(Br)c3c(c2)OCCCO3)C1.Cl
InChIInChI=1S/C16H23BrN2O2.ClH/c1-16(10-18)3-4-19(11-16)9-12-7-13(17)15-14(8-12)20-5-2-6-21-15;/h7-8H,2-6,9-11,18H2,1H3;1H
InChIKeyRTYPLSRQYQSWJO-UHFFFAOYSA-N
XLogP3.20
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773457
[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120847005
[1-[(3-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120772351
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
[1-[(4-bromo-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780404
[1-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780742
[1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120772034
[1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771819
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
[1-[(4-tert-butylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771872
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780785
[1-[(4-bromo-2-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781223

Frequently Asked Questions

What is the IUPAC name of [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120780984) is [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(Cc2cc(Br)c3c(c2)OCCCO3)C1.Cl.
What is the InChIKey of [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is RTYPLSRQYQSWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2.ClH/c1-16(10-18)3-4-19(11-16)9-12-7-13(17)15-14(8-12)20-5-2-6-21-15;/h7-8H,2-6,9-11,18H2,1H3;1H.
What are the key properties of [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 391.74 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120780984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).