5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline

C17H19BrN2 — CID 79712520

IUPAC5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline
SMILESCC1Cc2ccccc2N(Cc2ccc(Br)cc2N)C1
InChIInChI=1S/C17H19BrN2/c1-12-8-13-4-2-3-5-17(13)20(10-12)11-14-6-7-15(18)9-16(14)19/h2-7,9,12H,8,10-11,19H2,1H3
InChIKeyHFTRMKZMMHEFIE-UHFFFAOYSA-N
MW331.26 g/mol
LogP4.23
Rot. Bonds2

About 5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline

5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline (PubChem CID 79712520) has the molecular formula C17H19BrN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline
PubChem CID79712520
Molecular FormulaC17H19BrN2
Molecular Weight331.26 g/mol
Exact Mass330.07
IUPAC Name5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline
SMILESCC1Cc2ccccc2N(Cc2ccc(Br)cc2N)C1
InChIInChI=1S/C17H19BrN2/c1-12-8-13-4-2-3-5-17(13)20(10-12)11-14-6-7-15(18)9-16(14)19/h2-7,9,12H,8,10-11,19H2,1H3
InChIKeyHFTRMKZMMHEFIE-UHFFFAOYSA-N
XLogP4.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline (CID 79712520) is 5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline is CC1Cc2ccccc2N(Cc2ccc(Br)cc2N)C1.
What is the InChIKey of 5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline?
The InChIKey is HFTRMKZMMHEFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2/c1-12-8-13-4-2-3-5-17(13)20(10-12)11-14-6-7-15(18)9-16(14)19/h2-7,9,12H,8,10-11,19H2,1H3.
What are the key properties of 5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline?
5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline has a molecular weight of 331.26 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]aniline is sourced from PubChem (CID 79712520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).