[1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine

C16H25BrN2O — CID 120781277

IUPAC[1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCCCOc1ccc(Br)cc1CN1CCC(C)(CN)C1
InChIInChI=1S/C16H25BrN2O/c1-3-8-20-15-5-4-14(17)9-13(15)10-19-7-6-16(2,11-18)12-19/h4-5,9H,3,6-8,10-12,18H2,1-2H3
InChIKeyJCDCTNQKOAZZFY-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.41
Rot. Bonds6

About [1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine

[1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120781277) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is [1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120781277
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name[1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCCCOc1ccc(Br)cc1CN1CCC(C)(CN)C1
InChIInChI=1S/C16H25BrN2O/c1-3-8-20-15-5-4-14(17)9-13(15)10-19-7-6-16(2,11-18)12-19/h4-5,9H,3,6-8,10-12,18H2,1-2H3
InChIKeyJCDCTNQKOAZZFY-UHFFFAOYSA-N
XLogP3.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[[5-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780454
[1-[(4-bromo-2-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781223
[1-[(2-ethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780821
[3-methyl-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120780660
[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
5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-4-bromo-2-methoxyphenol
CID 120780657
[1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780613
[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771938
[1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781034
[1-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781185
[1-[(3,5-dibromo-2-pyridinyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120781080

Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine (CID 120781277) is [1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine is CCCOc1ccc(Br)cc1CN1CCC(C)(CN)C1.
What is the InChIKey of [1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is JCDCTNQKOAZZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-3-8-20-15-5-4-14(17)9-13(15)10-19-7-6-16(2,11-18)12-19/h4-5,9H,3,6-8,10-12,18H2,1-2H3.
What are the key properties of [1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine?
[1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 341.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-2-propoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120781277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).