N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine

C15H23BrN2 — CID 112548580

IUPACN-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCc1ccc(CNC(C)CN2CCCC2)cc1Br
InChIInChI=1S/C15H23BrN2/c1-12-5-6-14(9-15(12)16)10-17-13(2)11-18-7-3-4-8-18/h5-6,9,13,17H,3-4,7-8,10-11H2,1-2H3
InChIKeyJENOICKDGGWQCX-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.33
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine

N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine (PubChem CID 112548580) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
PubChem CID112548580
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCc1ccc(CNC(C)CN2CCCC2)cc1Br
InChIInChI=1S/C15H23BrN2/c1-12-5-6-14(9-15(12)16)10-17-13(2)11-18-7-3-4-8-18/h5-6,9,13,17H,3-4,7-8,10-11H2,1-2H3
InChIKeyJENOICKDGGWQCX-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 81002797
N-[(3-fluoro-4-methylphenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 63646067
N-[(4-fluoro-3-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 62121470
N-[(4-bromophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43434906
N-[(3,5-dibromophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 107972034
(2S)-N-[(3-methylphenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 51683369
N-[(3-bromo-5-methylphenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 104851455
N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 103208125
N-[(3-bromo-4-methylphenyl)methyl]hexan-2-amine
CID 105401470
N-[(4-propan-2-yloxyphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61223769
1-piperidin-1-yl-N-[(4-trimethylsilylphenyl)methyl]propan-2-amine
CID 103437679
N-[[3-(difluoromethyl)phenyl]methyl]-1-piperidin-1-ylpropan-2-amine
CID 115526298

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine (CID 112548580) is N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine is Cc1ccc(CNC(C)CN2CCCC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The InChIKey is JENOICKDGGWQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-12-5-6-14(9-15(12)16)10-17-13(2)11-18-7-3-4-8-18/h5-6,9,13,17H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine has a molecular weight of 311.27 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine is sourced from PubChem (CID 112548580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).