[1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine

C13H19BrN2 — CID 115311730

IUPAC[1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine
SMILESCc1cc(CN2CCCC2CN)ccc1Br
InChIInChI=1S/C13H19BrN2/c1-10-7-11(4-5-13(10)14)9-16-6-2-3-12(16)8-15/h4-5,7,12H,2-3,6,8-9,15H2,1H3
InChIKeySIKTVLDOEWRVCP-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.68
Rot. Bonds3

About [1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine

[1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine (PubChem CID 115311730) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is [1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine
PubChem CID115311730
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name[1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine
SMILESCc1cc(CN2CCCC2CN)ccc1Br
InChIInChI=1S/C13H19BrN2/c1-10-7-11(4-5-13(10)14)9-16-6-2-3-12(16)8-15/h4-5,7,12H,2-3,6,8-9,15H2,1H3
InChIKeySIKTVLDOEWRVCP-UHFFFAOYSA-N
XLogP2.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(4-bromo-3-chlorophenyl)methyl]piperidin-2-yl]methanamine
CID 114077036
[(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 90478034
[1-[(4-bromophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916130
[1-[(3-bromophenyl)methyl]piperidin-2-yl]methanamine
CID 43187044
[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 14709038
[1-[(4-bromo-3-methylphenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 66480996
[1-[(2-methylquinolin-6-yl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 120841918
[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 115311652
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]methanamine
CID 115311784
[1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927229
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-2-yl]methanamine
CID 115741520

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine (CID 115311730) is [1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine is Cc1cc(CN2CCCC2CN)ccc1Br.
What is the InChIKey of [1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine?
The InChIKey is SIKTVLDOEWRVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-10-7-11(4-5-13(10)14)9-16-6-2-3-12(16)8-15/h4-5,7,12H,2-3,6,8-9,15H2,1H3.
What are the key properties of [1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine?
[1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine has a molecular weight of 283.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 115311730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).